Molecule Details

MAK-UNK-acefcb18-7 View Submission
Cc1ccc(C2OC(O)C(Nc3ccsc3)C(O)C2O)cc1
Molecular Properties
SMILES:
Cc1ccc(C2OC(O)C(Nc3ccsc3)C(O)C2O)cc1
MW: 321.398
Fraction sp3: 0.38
HBA: 6
HBD: 4
Rotatable Bonds: 3
TPSA: 81.95
cLogP: 1.64872
Covalent Warhead: ✗
Covalent Fragment: ✗

hemiacetal

OC1CCN(Cc2ccsc2)CC1

AAR-POS-d2a4d1df-7

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Cc1ccc(C2OCC(Nc3ccsc3)C(O)C2O)cc1

MAK-UNK-acefcb18-6
0.493

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

MAK-UNK-acefcb18-5
0.360

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CC(=O)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-14
0.296

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Cc1ccc(OC2OCC(c3ccsc3)C(O)C2O)cc1

MAK-UNK-acefcb18-4
0.277

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CCC(=O)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-19
0.276

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O=C(CCl)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-13
0.273

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O=C(Cl)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-20
0.270

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COC1C(C)OC(c2ccsc2)C1O

MAK-UNK-acefcb18-9
0.264

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O=C(CO)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-33
0.260

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CCNc1ccc(C2OC(O)C(NCN3CCN(C(=O)CCl)CC3)C(O)C2O)cn1

MAK-UNK-af83ef51-30
0.253

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CC1COC(c2ccsc2)C(O)C1O

MAK-UNK-acefcb18-11
0.247

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NS(=O)(=O)c1ccc(N2CCC(Nc3ccsc3)CC2)cc1

WAR-XCH-b6889685-31
0.241

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CC(=O)N1CCN(Nc2ccsc2)CC1

MAK-UNK-212f693e-5
0.233

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O=C(CCl)Nc1ccsc1

SAD-SAT-6b5a89f0-10
0.224

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Cc1ccc([C@H]2OCCC[C@H]2C(=O)Nc2ccc(N)nc2)cc1

MAR-TRE-f6f5f473-9
0.223

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CN1CCN(C(=O)COCSCC2OC(c3ccsc3)C(O)C2O)CC1

MAK-UNK-acefcb18-14
0.222

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COCCNc1ccsc1

MAK-UNK-acefcb18-13
0.221

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

MIH-UNI-6b9ca91a-8
0.216

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CC(=O)N1CCN(C(O)c2cccs2)CC1CNS(=O)(=O)c1ccc(C)cc1

DOU-UNK-b5326f8f-6
0.210

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O=C(Nc1cccnc1)Nc1ccsc1

DAR-DIA-842b4336-1
0.208

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O=C(Cc1cc2cccnc2[nH]1)Nc1ccsc1

DAR-DIA-842b4336-24
0.205

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Cc1ccc(OC/C=C\Cc2ccsc2)cc1

MAK-UNK-acefcb18-3
0.203

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Cc1ccc(CC(=O)NCCCc2ccsc2)cc1

MAK-UNK-acefcb18-8
0.202

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Cc1ccc(-c2ccsc2)cn1

MAK-UNK-5e88aa6a-14
0.200

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CC(=O)N[C@H](C(=O)Nc1ccsc1)[C@@H](C)OCc1ccccc1

LAU-FAC-e2c8b4ad-1
0.200

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Cc1ccc(OCCC(O)c2ccsc2)cc1

MAK-UNK-acefcb18-2
0.198

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N#Cc1ncc(Nc2ccsc2)[nH]1

MAK-UNK-7732b35b-25
0.195

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Cc1ccc(N(Cc2ccsc2)C(=O)Nn2nnc3ccccc32)cc1

ALP-POS-bad7201a-9
0.194

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CNC(=O)C(CCN1CCN(C(=O)CCl)CC1)Nc1ccsc1

MAK-UNK-e4a48a85-2
0.194

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Cc1ccc(OCC(N)C(=O)c2ccsc2)cc1

MAK-UNK-acefcb18-1
0.193

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CC(=O)N1CCN(C(=O)c2ccsc2)CC1

MAK-UNK-6ca90168-19
0.192

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NC(CN1CCN(C(=O)CCl)CC1)C(=O)Nc1ccsc1

MAK-UNK-e4a48a85-1
0.191

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CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1

MAT-POS-b5746674-55
0.190

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Cc1ccc(NC(=S)NN2CCOCC2)cc1

MAR-LAB-ca4662a6-9
0.190

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

MIH-UNI-6b9ca91a-4
0.187

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N#Cc1ncc(Nc2ccsc2)cn1

MAK-UNK-ed378e62-35
0.187

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Cc1ccc(NC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1

WAR-XCH-b6889685-25
0.186

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CS(=O)(=O)NCC1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

ASH-UNK-40b46b30-2
0.186

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Cc1cccc(C)c1NC(=O)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-3bfdcef2-1
0.184

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CC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-6435e6c2-11
0.184

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CC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-6435e6c2-10
0.184

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CC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-4c6b313a-1
0.184

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Cc1ccc(-n2cnn(CC(O)Cc3ccsc3)c2=O)cc1

MAK-UNK-acefcb18-15
0.183

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NS(=O)(=O)c1ccc(N2CCC(Nc3ccc(-c4ccsc4)cc3)CC2)cc1

WAR-XCH-b6889685-35
0.181

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Cc1ccc(-c2ccsc2)nc1

MAK-UNK-5e88aa6a-15
0.181

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

MED-UNK-28939ac5-1
0.179

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CC(=O)C1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-17
0.179

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Cc1ccc(-c2nc(NC(=O)c3cc4ccccc4o3)sc2C)cc1

MAT-POS-ea426761-6
0.179

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Cc1ccc(NC(=O)CN2CCN(C(=O)CCl)CC2)cc1

MAR-TRE-6a44bbf2-12
0.179

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CC(=O)N1CCC(Oc2ccsc2)CN1

MAK-UNK-212f693e-4
0.179

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O=C(Nc1ccc(F)cc1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-c163c0bb-1
0.176

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

ANT-DIA-045cfdc4-3
0.176

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

MIH-UNI-6b9ca91a-7
0.176

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Cc1cccc(NC2CS(=O)(=O)C=N2)c1

MAK-UNK-942dcb71-12
0.175

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Cc1ccc(S(=O)(=O)NC2CCN(C(=O)CCl)CC2)cc1

WAR-XCH-79d12f6e-4
0.174

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Cc1ccc(S(=O)(=O)N2CCC(NC(=O)Nc3cccnc3)CC2)cc1

MAK-UNK-009ebe36-3
0.173

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COc1ccc(NC(=O)[C@@H]2CN(C(=O)CCl)CCN2S(=O)(=O)c2ccsc2)cc1

DAN-MCD-0c04f563-1
0.173

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

ANT-DIA-045cfdc4-1
0.173

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N#Cc1nccc(Nc2ccsc2)n1

MAK-UNK-ed378e62-24
0.173

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Cc1cccc(NC2CCN(C(=O)CCl)CC2)c1

NIR-THE-0d6461ce-1
0.172

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CC[C@H](C(=O)NC1CCCCC1)N(c1ccc(C)cc1)[C@]1(O)CCCNC1

CLI-TLC-6e8ddb09-1
0.172

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Cc1ccncc1NC(=O)[C@@H](c1ccsc1)N1CCC(O)CC1

MIH-UNI-6b9ca91a-2
0.172

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Cc1ccc(Nc2ccccc2C(=O)N2CCC(C3CCNC3)CC2)cc1

LON-WEI-b2874fec-2
0.172

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COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1OC

KEI-TRE-d5e2018a-75
0.171

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OC1CCN(Cc2ccsc2)CC1

AAR-POS-d2a4d1df-7
0.171

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NC1CN(C(N)c2ccsc2)CCC1O

RAF-SAT-b3ff87a1-3
0.171

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Cc1ccc(S(=O)(=O)N(c2cncnc2)C(Cc2ccccc2)C(=O)O)cc1

MAR-TRE-85681e92-59
0.170

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

MAR-TRE-2fd8122f-6
0.170

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CC1CCC(c2ccsc2)CC1

MAK-UNK-acefcb18-10
0.169

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Cc1cnc(-c2ccsc2)nc1

MAK-UNK-5e88aa6a-13
0.169

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

AAR-POS-d2a4d1df-14
0.169

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CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-6435e6c2-3
0.169

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Cc1ccc(COC(=O)CCOC2CCN(Cc3ccsc3)CC2)cc1

MAK-UNK-acefcb18-31
0.168

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O=C(Nc1ccccc1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-68a9aade-1
0.168

View
O=C(Nc1ccccc1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-a37c31cb-1
0.168

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O=C(Nc1ccccc1)[C@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-e5161b06-1
0.168

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COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl

KEI-TRE-d5e2018a-50
0.168

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CC(=O)N1CCC(Oc2ccsc2)NC1

MAK-UNK-212f693e-3
0.167

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CS(=O)(=O)c1ccc(NC(=O)C[C@@H]2CCCN2)cn1

MAR-TRE-67513f76-90
0.167

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CC(=O)Nc1cccc(N2CCC(O)C2)c1

MAK-UNK-c8c8f7e2-27
0.167

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O=C(CCCCC1SCC2NC(=O)NC21)NCc1ccco1

MAR-TRE-fd17a9b8-28
0.167

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CCOC(=O)c1cccc(NC(=O)[C@@H]2CN(C(=O)CCl)CCN2S(=O)(=O)c2ccsc2)c1

DAN-MCD-0742953f-1
0.167

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C=S(=C)(c1ccsc1)N1CCN2C(=O)c3ccncc3NC2C1

MAK-UNK-bdda130a-6
0.167

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CC(=O)N1CCN(Oc2ccsc2)CC1

MAK-UNK-212f693e-1
0.167

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Cc1ccc([C@@H]2CC(c3cc4ccccc4oc3=O)=Nc3ccccc3N2)cc1

BRU-UNI-248b30bc-37
0.167

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CC(=O)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-16
0.167

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Cc1ccc(OCC(=O)Nc2ncc(Cc3ccc(Br)cc3)s2)cc1

MAT-POS-b5746674-72
0.167

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CC(=O)N1C(CNS(=O)(=O)c2ccc(C)cc2)CN(C(O)c2cccs2)C2CC(=O)N(c3cnccc3C)C21

DOU-UNK-b5326f8f-5
0.165

View
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)C[C@H]2C(=O)NC2CCCCC2)cc1

DAN-MCD-881986d8-1
0.165

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O=C(NC1CCCCC1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-7eba3d41-1
0.165

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

ASH-UNK-40b46b30-16
0.165

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Cc1ccc(NCC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1

WAR-XCH-b72a1bbc-43
0.165

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Cc1ccc(S(=O)(=O)N(CC(=O)O)c2c[nH]nc2CCl)cc1

MAR-TRE-423310b6-79
0.165

View
Cc1ccc(C2CC(c3ccccc3)=NN2C(=O)CCl)cc1

MAR-LAB-efb042c5-1
0.165

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Cc1ccc(C(=O)N2CCN(C(=O)CCl)CC2)cc1

AHN-SAT-de2502ba-8
0.165

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Cc1ccc(C(=O)N2CCN(C(=O)CCl)CC2)cc1

AAR-POS-d2a4d1df-25
0.165

View
O=C(CCl)N1CCN(C(=O)c2ccsc2)CC1

MAK-UNK-6ca90168-20
0.165

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CC1CCN(c2ccsc2)CC1

MAK-UNK-acefcb18-12
0.164

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O=C(Nc1ccc2ccccc2c1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-50d01569-1
0.164

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Cc1ccc(C2=NOC(CNC(=O)CC3NC(=O)c4ccccc43)C2)cc1C

COM-UCB-1ef4e90e-15
0.164

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Discussion:

Contributor: Maksym Voznyy - Sun, 29 Mar 2020 00:41:57 +0000