Molecule Details

ANT-DIA-045cfdc4-1 View Submission
CNC(=O)[C@H]1CCC[C@H]1c1ccsc1
Molecular Properties
SMILES:
CNC(=O)[C@H]1CCC[C@H]1c1ccsc1
MW: 209.314
Fraction sp3: 0.55
HBA: 2
HBD: 1
Rotatable Bonds: 2
TPSA: 29.1
cLogP: 2.3778
Covalent Warhead: ✗
Covalent Fragment: ✗

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

AAR-POS-d2a4d1df-14

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

AAR-POS-d2a4d1df-14
0.620

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

ANT-DIA-045cfdc4-2
0.617

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

ANT-DIA-045cfdc4-3
0.607

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O=C(NCc1ccccn1)[C@H]1CCC[C@H]1c1ccsc1

ANT-DIA-045cfdc4-4
0.545

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

ANT-DIA-045cfdc4-5
0.529

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CNC(=O)[C@@H]1CCC[C@H]1c1ccsc1-c1ncc(NC)cn1

BEN-VAN-d2b455e2-7
0.403

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

MED-UNK-28939ac5-1
0.383

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CNC(=O)[C@@H]1CCC[C@H]1c1ccsc1-c1ncc(NC)c(F)n1

BEN-VAN-d2b455e2-15
0.362

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CNC(=O)[C@@H]1CCC[C@H]1c1ccsc1-c1ncc(NC)c(Cl)n1

BEN-VAN-d2b455e2-16
0.362

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C=CC(=O)NC1CC[C@@H](c2ccsc2)[C@H]1C(N)=O

LON-WEI-af038623-5
0.362

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CNC(=O)[C@@H]1CCC[C@H]1c1cc(F)sc1-c1ncc(NC)cn1

BEN-VAN-d2b455e2-8
0.333

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

ASH-UNK-40b46b30-2
0.329

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

LON-WEI-af038623-4
0.329

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

LIZ-THE-60ec5b32-1
0.304

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COCCCO[C@H]1C[C@H](C(N)=O)[C@H](c2ccsc2)C1

MED-UNK-28939ac5-7
0.303

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CNc1cnc(-c2sccc2[C@@H]2CCC[C@H]2C(=O)NC(=O)OC)nc1

BEN-VAN-d2b455e2-5
0.301

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CC1CCC(c2ccsc2)CC1

MAK-UNK-acefcb18-10
0.298

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C=CC(=O)NC(=O)[C@@H]1CCC[C@H]1c1ccsc1-c1ncc(NC)cn1

BEN-VAN-d2b455e2-6
0.298

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NC(=O)C1CCC(c2nncs2)C1c1ccsc1

SCO-VAN-260d9628-3
0.296

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NC(=O)[C@H]1CN(Cc2ccncc2)C[C@H]1c1ccsc1

ANN-UNI-26382800-7
0.286

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

PET-SGC-a3e47117-1
0.286

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

ASH-UNK-40b46b30-16
0.284

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CC(=O)NCc1cscc1C1CCCC1C(N)=O

WIL-LEE-1f71e281-2
0.284

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CNc1cnc(-c2sccc2[C@@H]2CCC[C@H]2C(=O)NC(=O)OC(F)(F)F)nc1

BEN-VAN-d2b455e2-20
0.281

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NC(=O)C1CC2(CCCN(C(=O)CCl)C2)CC1c1ccsc1

NIR-THE-99f25457-2
0.280

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

MAK-UNK-acefcb18-4
0.276

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C=CC(=O)NC(=O)[C@@H]1CCC[C@H]1c1ccsc1-c1ncc(NC)c(F)n1

BEN-VAN-d2b455e2-18
0.275

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CNc1cnc(-c2sccc2[C@@H]2CCC[C@H]2C(=O)NC(=O)OC)nc1F

BEN-VAN-d2b455e2-21
0.275

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NC(=O)C1CC(c2ccnc(Cl)c2NC(=O)CCl)CC1c1ccsc1

NIR-THE-99f25457-4
0.273

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CNc1cnc(-c2scc(Cl)c2[C@@H]2CCC[C@H]2C(=O)NC(=O)OC)nc1

BEN-VAN-d2b455e2-3
0.264

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CC1COC(c2ccsc2)C(O)C1O

MAK-UNK-acefcb18-11
0.262

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COC1C(C)OC(c2ccsc2)C1O

MAK-UNK-acefcb18-9
0.262

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CC(=O)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-14
0.258

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C=CC(=O)NC(=O)[C@@H]1CCC[C@H]1c1c(Cl)csc1-c1ncc(NC)cn1

BEN-VAN-d2b455e2-4
0.256

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CC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-2
0.254

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NC(=O)[C@H]1CCC[C@H]1c1csc2cc(S(N)(=O)=O)ccc12

PET-SGC-481b48b7-2
0.253

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NC(=O)C1CCCC1c1ccccc1CNC(=O)CCl

NIR-THE-99f25457-3
0.244

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CCC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-18
0.243

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C=CC(=O)NC(=O)[C@H]1CCC[C@H]1c1cscc1Nc1c(C#N)cnc(NCC)c1F

BEN-VAN-d2b455e2-2
0.243

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CC(=O)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-16
0.242

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CCC(=O)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-19
0.239

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O=NC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-29
0.239

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O=C(C=S)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-27
0.239

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CC(=O)C1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-17
0.239

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NC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-23
0.239

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

MAK-UNK-6ca90168-19
0.238

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C=CC(=O)NC(=O)[C@H]1CCC[C@H]1c1cscc1Nc1cc(NCC)ncc1C#N

BEN-VAN-d2b455e2-1
0.238

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NC(=O)C1CCC(CC(NC(=O)CCl)c2cccc3ccccc23)C1c1ccsc1

NIR-THE-99f25457-1
0.237

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

WAR-XCH-b72a1bbc-16
0.236

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CNC(=O)OC1CCN(C(=O)c2ccccc2)CC1

GIA-UNK-595fac82-2
0.236

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O=C(CCl)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-13
0.236

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O=C(CCl)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-10
0.236

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C#CC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-22
0.236

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O=C(Cl)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-21
0.235

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CC(=O)C1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-15
0.232

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O=C(Cl)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-20
0.232

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CNc1cnc(-c2sc(F)cc2[C@@H]2CCC[C@H]2C(=O)NC(=O)OC)nc1F

BEN-VAN-d2b455e2-22
0.232

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C=CC(=O)NC(=O)[C@@H]1CCC[C@H]1c1cc(F)sc1-c1ncc(NC)c(F)n1

BEN-VAN-d2b455e2-19
0.229

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C=CC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-24
0.229

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CC(=O)N1CCN(Nc2ccsc2)CC1

MAK-UNK-212f693e-5
0.227

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NC#CC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-26
0.227

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CC1CCN(c2ccsc2)CC1

MAK-UNK-acefcb18-12
0.226

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C=CC(=O)NC(=O)[C@H]1CCC[C@H]1c1cscc1Nc1cc(OCC)ncc1C#N

BEN-VAN-d2b455e2-9
0.225

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CCC(=O)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-35
0.225

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

MIH-UNI-6b9ca91a-8
0.225

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C=CC(=O)NC(=O)[C@H]1CCC[C@H]1c1c(Nc2cc(NCC)ncc2C#N)csc1OC

BEN-VAN-d2b455e2-12
0.224

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

MAK-UNK-acefcb18-5
0.224

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

MAK-UNK-750cfbcc-2
0.222

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O=C(CO)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-31
0.222

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N=CC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-25
0.222

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O=C(CCl)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-32
0.222

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O=C(CO)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-33
0.222

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N#CC(c1ccsc1)C1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-22
0.221

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CNC(=O)C1C=CC(NC[C@@H]2CCC[C@H]2N)=NC1

JON-UNI-2a110085-4
0.221

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

MAK-UNK-6ca90168-20
0.221

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CCNc1ncc(C#N)cc1[C@@H]1CCC[C@@H]1C(N)=O

PET-SGC-34dcf0dc-1
0.220

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O=C(N=S)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-28
0.219

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CC(=O)N1CCC(Oc2ccsc2)NC1

MAK-UNK-212f693e-3
0.219

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

MAK-UNK-acefcb18-14
0.217

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N#CC1C(c2ccsc2)C(C(N)=O)C(=O)NC1(O)c1ccccc1

MAR-TRE-14ce9fd6-85
0.217

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O=C(CCl)Nc1ccsc1

SAD-SAT-6b5a89f0-10
0.217

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CNC(=O)OC1CCN(C(=O)c2ccncc2)CC1

GIA-UNK-595fac82-3
0.216

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CC(=O)N1CCC(Oc2ccsc2)CN1

MAK-UNK-212f693e-4
0.216

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

MIH-UNI-6b9ca91a-2
0.216

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O=C(NCc1ccccc1)[C@@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-b3a5626f-1
0.215

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O=C(NCc1ccccc1)[C@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-9b81d1fa-1
0.215

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

MAK-UNK-e4a48a85-2
0.214

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C=CC(=O)NC(=O)[C@H]1CCC[C@H]1c1csc(Cl)c1Nc1cc(NCC)ncc1C#N

BEN-VAN-d2b455e2-14
0.213

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C=CC(=O)NC(=O)[C@H]1CCC[C@H]1c1csc(F)c1Nc1cc(NCC)ncc1C#N

BEN-VAN-d2b455e2-13
0.213

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N#CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-10dfa458-20
0.211

View
Cc1ccc(-c2ccsc2)cn1

MAK-UNK-5e88aa6a-14
0.210

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C=CC(=O)NC(=O)[C@H]1CCC[C@H]1c1cscc1Nc1cc(NCCOC)ncc1C#N

BEN-VAN-d2b455e2-10
0.209

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CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-6435e6c2-3
0.209

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

MAK-UNK-4c6b313a-1
0.209

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

MAK-UNK-6435e6c2-11
0.209

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

MAK-UNK-6435e6c2-10
0.209

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O=C(CO)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-34
0.208

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CC(NC(=O)CCl)C1=CC(Cl)=CC2CCCC12

DAV-CRI-eab5efcb-2
0.208

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

MIH-UNI-6b9ca91a-4
0.207

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

LAU-FAC-e2c8b4ad-1
0.207

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Discussion:

Contributor: Anthony Aimon, Diamond Light Source - Tue, 17 Mar 2020 12:59:58 +0000