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ENAMINE-ZINC02622489

 MMsINC code: MMs01256325
Type: Neutral
Formula: C17H14N4OS2
SMILES:   s1c2ncnc(SCC(=O)Nc3cc(ccc3)C#N)c2cc1CC
InChI:   InChI=1/C17H14N4OS2/c1-2-13-7-14-16(19-10-20-17(14)24-13)23-9-15(22)21-12-5-3-4-11(6-12)8-18/h3-7,10H,2,9H2,1H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=67.6027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.458 g/mol  logS: -6.74785  SlogP: 3.85615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188723  Sterimol/B1: 2.60142  Sterimol/B2: 3.4543  Sterimol/B3: 3.73411
  Sterimol/B4: 8.36065  Sterimol/L: 17.5876 
 
 Surface and Volume Properties
  Accessible surface: 612.035  Positive charged surface: 351.911  Negative charged surface: 254.555  Volume: 318.125
  Hydrophobic surface: 367.476  Hydrophilic surface: 244.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.