Molecule Details

MIH-UNI-6b9ca91a-8 View Submission
O[C@@H]1C[C@H](c2ccsc2)C[C@@H](Nc2cccnc2)O1
Molecular Properties
SMILES:
O[C@@H]1C[C@H](c2ccsc2)C[C@@H](Nc2cccnc2)O1
MW: 276.361
Fraction sp3: 0.36
HBA: 5
HBD: 2
Rotatable Bonds: 3
TPSA: 54.38
cLogP: 2.7937
Covalent Warhead: ✗
Covalent Fragment: ✗

hemiacetal

COC(=O)c1ccc(S(N)(=O)=O)cc1

MAT-POS-7dfc56d9-1

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OC1CCN(Cc2ccsc2)CC1

AAR-POS-d2a4d1df-7

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5

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NC(=O)[C@H]1CCC[C@H]1c1ccsc1

AAR-POS-d2a4d1df-14

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N[C@@H]1C[C@H](c2ccsc2)C[C@@H](Nc2cccnc2)O1

MIH-UNI-6b9ca91a-4
0.682

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N[C@@H]1C[C@H](c2ccsc2)C[C@@H](Cc2cccnc2)O1

MIH-UNI-6b9ca91a-7
0.392

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O=C(Nc1cccnc1)Nc1ccsc1

DAR-DIA-842b4336-1
0.333

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O=C(NCc1cccnc1)[C@H]1CCC[C@H]1c1ccsc1

ANT-DIA-045cfdc4-5
0.318

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O=C(Cc1ccsc1)Nc1cccnc1

DAR-DIA-842b4336-10
0.316

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CN1CCN(C(=O)Nc2cccnc2)CC1

ALE-HEI-f28a35b5-16
0.303

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O=C(Nc1cccnc1)C1c2ccccc2Oc2ccccc21

MAR-TRE-f6f5f473-78
0.296

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N#Cc1coc(NC(=O)Nc2cccnc2)n1

DAR-DIA-842b4336-6
0.296

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O=C(Nc1cccnc1)NC1CCN(Cc2ccsc2)CC1

MAK-UNK-009ebe36-10
0.293

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O=C(Nc1cccnc1)N1CCN(S(=O)(=O)F)CC1

SAD-SAT-2fd372d1-7
0.287

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O=C(Nc1cccnc1)Nc1csc(Cl)c1

MAK-UNK-d1e89583-7
0.282

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Cc1ccc(OC2C(O)OC(c3ccsc3)C(O)C2O)cc1

MAK-UNK-acefcb18-5
0.280

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O=C(Nc1cccnc1)N[C@@H]1CC[C@H]2O[C@@H]2C1

FRA-FAC-9ed5a63a-4
0.277

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Cc1ccncc1N[C@@H]1C[C@@H](c2ccccc2)C[C@H](N)O1

MIH-UNI-3396182e-10
0.276

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C=CC(=O)Nc1cccnc1

MAK-UNK-ca11b4f7-2
0.275

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Cc1coc(NC(=O)Nc2cccnc2)n1

DAR-DIA-842b4336-7
0.275

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O=C(C[C@H]1CCCC[C@H]1O)Nc1cccnc1

MED-UNK-e6e8ef8a-5
0.275

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Cc1ccncc1NC1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

ASH-UNK-40b46b30-16
0.275

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COc1ccc(C2C(C(=O)Nc3cccnc3)CC(=O)N2C)cc1

MAR-TRE-2fd8122f-50
0.272

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COC1C(C)OC(c2ccsc2)C1O

MAK-UNK-acefcb18-9
0.270

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NC[C@H]1CC[C@@H](C(=O)NCC(=O)Nc2cccnc2)O1

MAR-TRE-7f7bb9f0-97
0.270

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O=C(CCC(=O)Nc1cccnc1)NCc1ccco1

MAR-TRE-67513f76-87
0.267

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NC(=O)[C@H]1C[C@H](O)C[C@H]1c1ccsc1

MED-UNK-28939ac5-1
0.267

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O=C(CNC(=O)[C@H]1CC12CCNCC2)Nc1cccnc1

MAR-TRE-74c6519b-17
0.267

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CN1C(=O)C[C@@H](C(=O)Nc2cccnc2)[C@@H]1c1ccccc1

MAR-TRE-74c6519b-51
0.267

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O=C(CCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-14
0.267

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O=C1CC(OCc2ccc(NC(=O)Nc3cccnc3)s2)N1

TRY-UNI-bbd40bb4-3
0.266

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N=C(Nc1cccnc1)Nc1csc(Cl)c1

ISA-SCH-8e98219b-4
0.266

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O=C(O)[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1C(=O)Nc1cccnc1

MAR-TRE-9c797165-80
0.265

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O=C(NCc1sccc1Cl)Nc1cccnc1

MAK-UNK-d1e89583-5
0.265

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N#Cc1ccc(CC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-14
0.265

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CC1CCC(c2ccsc2)CC1

MAK-UNK-acefcb18-10
0.265

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NC(=O)CC1Cc2ccccc2CC1Nc1cccnc1

MIH-UNI-3396182e-13
0.264

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N[C@@H]1CC[C@@H](C(=O)NCC(=O)Nc2cccnc2)C1

MAR-TRE-74c6519b-91
0.264

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O=S(=O)(Cc1noc(C2CC2)n1)Nc1cccnc1

NAU-LAT-445f63e5-3
0.264

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O=C(Nc1cncnc1)[C@H]1CCC[C@H]1c1ccsc1

ANT-DIA-045cfdc4-3
0.264

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O=C(CNS(=O)(=O)c1ccc2c(c1)COC2)Nc1cccnc1

MAR-TRE-2fd8122f-17
0.263

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O=C(Nc1cccnc1)N1CC[C@@H](Br)C1

JOH-IMS-62aeb97d-3
0.263

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NS(=O)(=O)c1ccc(N2CCC(c3ccsc3)CC2)cc1

WAR-XCH-b72a1bbc-16
0.263

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O=C(NCc1cscc1Cl)Nc1cccnc1

MAK-UNK-d1e89583-3
0.262

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CC(C)Nc1cccnc1

MAK-UNK-2c1752f0-4
0.262

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Cn1cc([C@H]2CNC[C@H]2C(=O)Nc2cccnc2)cn1

MAR-TRE-67513f76-20
0.261

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O=C(CNC(=O)[C@@H]1CCCCN1)Nc1cccnc1

MAR-TRE-3e4e6814-62
0.261

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O=C(CC(=O)Nc1cccnc1)Nc1cccnc1

MAR-TRE-67513f76-81
0.261

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O=C(CCl)N1CCO[C@H](c2ccc(F)cc2)[C@@H]1Nc1cccnc1

FOC-CAS-e3a94da8-1
0.260

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NS(=O)(=O)c1ccc2c(c1)CC(C(=O)Nc1cccnc1)CO2

MAR-TRE-2fd8122f-59
0.260

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N#Cc1ccc(NC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-5
0.259

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O=C(Nc1cccnc1)Nc1nc(Cl)co1

DAR-DIA-842b4336-8
0.259

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C[C@H](C(=O)Nc1cccnc1)C1CCCCC1

MED-UNK-e6e8ef8a-1
0.259

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O=C(Nc1cccnc1)[C@@H](O)C1CCCCC1

MED-UNK-e6e8ef8a-7
0.259

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O=C(NCc1cc(Cl)cs1)Nc1cccnc1

MAK-UNK-d1e89583-9
0.259

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O=C(Nc1cccnc1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-11
0.259

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O=C(Nc1cccnc1)C1CC2CC1CN2C(=O)CCl

MAK-UNK-5d2caa6f-1
0.258

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NC1NCC(c2cccc(NC(=O)Nc3cccnc3)c2)O1

WIL-UNI-5578df48-23
0.258

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O=C(Nc1cccnc1)c1cnc(C2CCOCC2)[nH]c1=O

MAR-TRE-2fd8122f-7
0.258

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O=C(CN1C(=O)CSc2ccccc21)Nc1cccnc1

MAR-TRE-2fd8122f-43
0.258

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CC(=O)C(=O)Nc1cccnc1

MAK-UNK-ca11b4f7-3
0.257

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O=C1CC(C(=O)Nc2cccnc2)CC(=O)N1

MAR-TRE-2fd8122f-27
0.256

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O=C(O)[C@@H]1[C@H]2C=C[C@@H](O2)[C@@H]1C(=O)Nc1cccnc1

MAR-TRE-9c797165-46
0.256

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O=C(CC1CCC(F)CC1)Nc1cccnc1

FRA-FAC-9ed5a63a-2
0.256

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O=C(C[C@H]1CC[C@@H](F)CC1)Nc1cccnc1

MED-UNK-e6e8ef8a-2
0.256

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C[C@H]1CC[C@H](CC(=O)Nc2cccnc2)CC1

MED-UNK-e6e8ef8a-3
0.256

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Cc1cnc(CC(=O)Nc2cccnc2)o1

DAR-DIA-842b4336-16
0.256

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O=C(Nc1cccnc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1

KEI-TRE-d5e2018a-32
0.256

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CS(=O)(=O)c1cccc(S(=O)(=O)NCC(=O)Nc2cccnc2)c1

MAR-TRE-2fd8122f-2
0.256

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O=C(Nc1cccnc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1

MAR-TRE-3e4e6814-34
0.256

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O=C(Nc1cccnc1)C(c1cc(Br)cs1)N1CCOCC1

MAR-TRE-2fd8122f-96
0.255

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O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)cs1

KEI-TRE-d5e2018a-52
0.255

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O=C(CCl)N1Cc2ccccc2C(c2ccccc2)C1Nc1cccnc1

DAV-CRI-1c77f7a9-2
0.255

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CCC(=O)Nc1cccnc1

JOH-IMS-62aeb97d-5
0.254

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O=C(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.254

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CC1COC(c2ccsc2)C(O)C1O

MAK-UNK-acefcb18-11
0.253

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O=C(Nc1cccnc1)N1CCNCC1

JOH-IMS-62aeb97d-4
0.253

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O=C(Cc1cccc(C2CC2)c1O)Nc1cccnc1

MAK-UNK-c749d764-13
0.253

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O=C(Nc1cccnc1)C1CCN(S(=O)(=O)c2cccnc2)CC1

MAR-TRE-d0525fbf-90
0.253

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NC[C@H]1CC[C@@H](C(=O)NCCC(=O)Nc2cccnc2)O1

MAR-TRE-9c797165-48
0.253

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N[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)NCC(=O)Nc1cccnc1

MAR-TRE-b77b7921-71
0.253

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N[C@H]1CCC[C@H](C(=O)NCC(=O)Nc2cccnc2)C1

MAR-TRE-b77b7921-97
0.253

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O=C(CCN1C(=O)C2C3CCC(O3)C2C1=O)Nc1cccnc1

MAR-TRE-2fd8122f-72
0.253

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O=C(Cc1csc(NC(=O)c2ccsc2)n1)Nc1cccnc1

MAR-TRE-4b834d9a-59
0.253

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Cn1cc([C@H]2CNC[C@H]2C(=O)NCC(=O)Nc2cccnc2)cn1

MAR-TRE-7f7bb9f0-12
0.250

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O=C(Nc1cccnc1)NC1CCCCC1

ALE-HEI-f28a35b5-8
0.250

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O=C(Nc1cccnc1)C1CC(O)CN1S(=O)(=O)c1ccc(F)cc1

MAR-TRE-2fd8122f-10
0.250

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CC(=O)N1CCN(S(=O)(=O)c2ccc(NC(=O)Nc3cccnc3)cc2)CC1

ALE-MCD-4ac17b19-1
0.250

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C=CC(=O)NC1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

LON-WEI-af038623-4
0.250

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O=C(Nc1cccnc1)c1ccc(N2CCC(O)CC2)o1

ANT-DIA-3c79be55-5
0.250

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O=C1CC(C(=O)Nc2cccnc2)NC(=O)N1

MAR-TRE-2fd8122f-81
0.250

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O=C(Nc1cccnc1)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(F)cc1

MAR-TRE-4b834d9a-42
0.250

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Cc1cc2c(cc1C)[C@H](C(=O)Nc1cccnc1)CO2

JAG-UCB-a3ef7265-7
0.250

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O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1O

KEI-TRE-d5e2018a-61
0.250

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C[C@@H]1CCCC[C@@H]1CC(=O)Nc1cccnc1

MED-UNK-e6e8ef8a-4
0.250

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O=C(CC[C@H]1NC(=O)c2ccccc2NC1=O)Nc1cccnc1

MAR-TRE-4b834d9a-77
0.250

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CC1(C)CC(NC(=O)Nc2cccnc2)CC(C)(C)O1

SAD-SAT-689b7d5a-9
0.250

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C[C@@H]1Sc2ccc(S(=O)(=O)CCC(=O)Nc3cccnc3)cc2NC1=O

MAR-TRE-b77b7921-17
0.250

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Cc1ccncc1NC(=O)C[C@@H]1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

PET-SGC-a3e47117-1
0.250

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O=C(CNC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1)Nc1cccnc1

MAR-TRE-04c86cea-95
0.250

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Cc1ccc(S(=O)(=O)N2CC(O)CC2C(=O)Nc2cccnc2)cc1

MAR-TRE-2fd8122f-6
0.250

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COc1ccc(OC)c(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccccc2)c1

KEI-TRE-d5e2018a-93
0.248

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COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccc(Cl)cc2)cc1

KEI-TRE-d5e2018a-84
0.247

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Cc1cscc1C(NC(=O)Nc1cccnc1)N1CCC(O)CC1

DOU-UNK-b5326f8f-19
0.247

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Discussion:

Contributor: Mihaela Smilova, University of Oxford - Fri, 20 Mar 2020 10:21:49 +0000