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NCID-ZINC01592050

 MMsINC code: MMs02246615
Type: Neutral
Formula: C20H18N4S
SMILES:   S(c1n(C)c(cc1)-c1cccnc1)c1n(C)c(cc1)-c1cccnc1
InChI:   InChI=1/C20H18N4S/c1-23-17(15-5-3-11-21-13-15)7-9-19(23)25-20-10-8-18(24(20)2)16-6-4-12-22-14-16/h3-14H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.458 g/mol  logS: -3.8012  SlogP: 5.3572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164554  Sterimol/B1: 2.17709  Sterimol/B2: 4.51846  Sterimol/B3: 5.7423
  Sterimol/B4: 6.12576  Sterimol/L: 15.8441 
 
 Surface and Volume Properties
  Accessible surface: 573.95  Positive charged surface: 361.25  Negative charged surface: 212.699  Volume: 338.625
  Hydrophobic surface: 533.811  Hydrophilic surface: 40.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.