Molecule Details

MAK-UNK-ed378e62-29 View Submission
N#Cc1ncc(Cc2ccsc2)cn1
Molecular Properties
SMILES:
N#Cc1ncc(Cc2ccsc2)cn1
MW: 201.04
Fraction sp3: 0.1
HBA: 4
HBD: 0
Rotatable Bonds: 2
TPSA: 49.57
cLogP: 2.0
Covalent Warhead: ✗
Covalent Fragment: ✔️

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

AAR-POS-0daf6b7e-21

View

N#Cc1ncc(Cc2cccs2)cn1

MAK-UNK-ed378e62-28
0.500

View
N#Cc1ncc(Cc2cncnc2)cn1

MAK-UNK-ed378e62-39
0.489

View
N#Cc1ncc(Sc2ccsc2)cn1

MAK-UNK-ed378e62-33
0.431

View
N#Cc1ncc(-c2ccsc2)cn1

MAK-UNK-ed378e62-27
0.429

View
N#Cc1ncc(Oc2ccsc2)cn1

MAK-UNK-ed378e62-31
0.423

View
CN(c1cnc(C#N)nc1)c1ccsc1

MAK-UNK-ed378e62-37
0.415

View
N#Cc1ncc(Nc2ccsc2)cn1

MAK-UNK-ed378e62-35
0.396

View
N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.341

View
N#Cc1ncc(CNC(=O)CCl)cn1

MAK-UNK-72659d64-2
0.339

View
N#Cc1ncc(-c2cccs2)cn1

MAK-UNK-ed378e62-26
0.321

View
CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.319

View
N#Cc1ncc(Oc2cccs2)cn1

MAK-UNK-ed378e62-30
0.316

View
N#Cc1ncc(Sc2cccs2)cn1

MAK-UNK-ed378e62-32
0.316

View
Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.311

View
N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.311

View
N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.311

View
N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.311

View
CN(c1cnc(C#N)nc1)c1cccs1

MAK-UNK-ed378e62-36
0.305

View
CN(Cc1cnc(C#N)nc1)C(=O)CCl

MAK-UNK-72659d64-6
0.305

View
N#Cc1ncc(Nc2cccs2)cn1

MAK-UNK-ed378e62-34
0.298

View
N#Cc1nccc(-c2ccsc2)n1

MAK-UNK-ed378e62-18
0.293

View
COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.292

View
CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.292

View
COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.292

View
N#Cc1ncc(Nc2ccsc2)[nH]1

MAK-UNK-7732b35b-25
0.283

View
N#Cc1ncc(Sc2ccsc2)[nH]1

MAK-UNK-7732b35b-29
0.283

View
N#Cc1ncc(Oc2cncnc2)cn1

MAK-UNK-ed378e62-40
0.278

View
N#Cc1ncc(Sc2cncnc2)cn1

MAK-UNK-ed378e62-41
0.278

View
N#Cc1ncc(-c2ccsc2)[nH]1

MAK-UNK-7732b35b-18
0.276

View
N#Cc1nccc(Oc2ccsc2)n1

MAK-UNK-ed378e62-23
0.270

View
N#Cc1nccc(Nc2ccsc2)n1

MAK-UNK-ed378e62-24
0.270

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

MAK-UNK-10dfa458-20
0.270

View
N#Cc1ncc(-c2cncnc2)cn1

MAK-UNK-ed378e62-38
0.269

View
CN(c1ccsc1)c1ccnc(C#N)n1

MAK-UNK-ed378e62-25
0.266

View
N#Cc1ncc(NC(=O)CCl)cn1

MAK-UNK-72659d64-3
0.263

View
N#Cc1ncc(Oc2ccsc2)[nH]1

MAK-UNK-7732b35b-21
0.262

View
O=C(Cc1ccsc1)Nc1cccnc1

DAR-DIA-842b4336-10
0.262

View
O=C(CCl)N1CCN(Cc2ncc(Cc3ccsc3)s2)CC1

MAK-UNK-e4a48a85-20
0.260

View
Nc1nc(CN2CCN(C(=O)CCl)CC2)ncc1Cc1ccsc1

MAK-UNK-e4a48a85-22
0.259

View
CN(C(=O)CCl)c1cnc(C#N)nc1

MAK-UNK-72659d64-7
0.259

View
O=C(CCl)N1CCN(Cc2cnc(Cc3ccsc3)s2)CC1

MAK-UNK-e4a48a85-21
0.256

View
N#Cc1nccn1-c1ccsc1

MAK-UNK-7732b35b-17
0.254

View
CN(c1ccsc1)c1cnc(C#N)[nH]1

MAK-UNK-7732b35b-33
0.250

View
N#Cc1nccc(Cc2cccs2)n1

MAK-UNK-ed378e62-19
0.250

View
N#Cc1ncc(Nc2cncnc2)cn1

MAK-UNK-ed378e62-42
0.250

View
Cc1ccc(OC/C=C\Cc2ccsc2)cc1

MAK-UNK-acefcb18-3
0.250

View
N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.250

View
CC1(C)OB(c2cnc(C#N)nc2)OC1(C)C

AAR-RCN-67438d21-1
0.246

View
CN(c1cncnc1)c1cnc(C#N)nc1

MAK-UNK-ed378e62-43
0.246

View
CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.241

View
N#Cc1ncc(CCc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-9
0.241

View
c1ccc(OC2CCN(Cc3ccsc3)CC2)nc1

MAK-UNK-a7992eb3-16
0.236

View
N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.235

View
CC(=O)C1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-15
0.234

View
OC1CCN(Cc2ccsc2)CC1

AAR-POS-d2a4d1df-7
0.233

View
Cc1ccncc1NC(=O)Cc1ccsc1

MIH-UNI-6b9ca91a-1
0.232

View
C=CC(=O)N1CC(Cc2ccsc2)C1

AHN-SAT-02ef6d10-9
0.231

View
CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-6435e6c2-3
0.230

View
N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.229

View
c1ccc(C2(COC3CCN(Cc4ccsc4)CC3)CCCC2)nc1

MAK-UNK-a7992eb3-17
0.229

View
N#Cc1ncc(-c2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-7
0.228

View
N#Cc1ncc(Sc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-16
0.226

View
CC(=O)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-16
0.226

View
O=C(Cl)N1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-6
0.226

View
c1ccc(CCNCc2ccsc2)cc1

MAK-UNK-194150d3-10
0.226

View
c1cn(Cc2ccsc2)c(-c2c[nH]cn2)n1

MAT-POS-ea426761-50
0.225

View
CC(=O)C1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-17
0.222

View
CN(CC(=N)N)Cc1ccc(C#N)nc1

MAK-UNK-9955b1f3-5
0.222

View
N#Cc1ncc(CNC(=O)CCl)c(CNC(=O)CCl)n1

MAK-UNK-72659d64-11
0.221

View
CCC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-7
0.219

View
N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.216

View
O=C(CCl)N1CCN(Cc2ccsc2)CC1

AAR-POS-0daf6b7e-13
0.215

View
O=C(CCl)N1CCN(Cc2ccsc2)CC1

LON-WEI-8f408cad-7
0.215

View
O=C(CCl)N1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-8
0.215

View
C=CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-10dfa458-1
0.215

View
Cc1cnc(-c2ccsc2)nc1

MAK-UNK-5e88aa6a-13
0.214

View
CSc1nc(N)nc(SCc2ccc(Cl)nc2)c1C#N

MAR-TRE-a3327163-90
0.213

View
C/C=C(\N)Cc1ccc(C#N)nc1

MAK-UNK-9955b1f3-17
0.213

View
N#Cc1c[nH]nc1Cc1cccnc1

STE-UNK-dfade101-1
0.212

View
N#Cc1nccc(Nc2cccs2)n1

MAK-UNK-ed378e62-21
0.212

View
N#Cc1nccc(CNC(=O)CCl)n1

MAK-UNK-72659d64-4
0.212

View
N#Cc1ncc(Oc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-12
0.212

View
Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.212

View
Cc1ccc(CC(=O)NCCCc2ccsc2)cc1

MAK-UNK-acefcb18-8
0.211

View
O=C(CCl)N1CC2CC1CN2Cc1ccsc1

MAK-UNK-3f402c2b-22
0.211

View
O=S1(=O)CC(OC2CCN(Cc3ccsc3)CC2)C1

MAK-UNK-a7992eb3-15
0.211

View
Cc1ccc(-c2ccsc2)cn1

MAK-UNK-5e88aa6a-14
0.211

View
Cc1nc2scc(C)n2c1CN1CCN(Cc2ccsc2)CC1

JAR-KUA-41bd5a3d-15
0.211

View
N#Cc1ccc(CSc2ncccn2)cc1

MAR-TRE-14ce9fd6-29
0.210

View
N#Cc1nccc(-c2cccs2)n1

MAK-UNK-ed378e62-17
0.210

View
O=C(CO)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-34
0.209

View
CN(c1ccnc(C#N)n1)c1cccs1

MAK-UNK-ed378e62-22
0.209

View
CCC(=O)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-35
0.209

View
Cc1ccc(-c2ccsc2)nc1

MAK-UNK-5e88aa6a-15
0.207

View
N#Cc1ncc(Nc2cccs2)[nH]1

MAK-UNK-7732b35b-24
0.206

View
O=C(CCl)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-32
0.206

View
O=C(Cc1nc2ncccn2n1)N(Cc1ccsc1)c1ccccc1

UNK-UNK-2ede4078-44
0.205

View
CC/C=C(\N)Cc1ccc(C#N)nc1

MAK-UNK-9955b1f3-9
0.203

View
CN(C)Cc1csc(-c2nccn2Cc2ccsc2)c1

MAT-POS-ea426761-56
0.203

View
CNCc1cc(-c2ccccc2F)n(Cc2ccsc2)c1

MAK-UNK-0955449e-8
0.203

View

Discussion:

Contributor: Maksym Voznyy - Tue, 12 May 2020 02:44:11 +0000