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PUBCHEM-ZINC06133324

 MMsINC code: MMs03553601
Type: Neutral
Formula: C20H15N3OS
SMILES:   s1c(cnc1NC(=O)\C(=C\c1ccccc1)\C#N)Cc1ccccc1
InChI:   InChI=1/C20H15N3OS/c21-13-17(11-15-7-3-1-4-8-15)19(24)23-20-22-14-18(25-20)12-16-9-5-2-6-10-16/h1-11,14H,12H2,(H,22,23,24)/b17-11-

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Potential Energy
Epot(MMFF94)=87.0293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.426 g/mol  logS: -5.67487  SlogP: 4.27955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729557  Sterimol/B1: 2.32258  Sterimol/B2: 4.33854  Sterimol/B3: 5.63116
  Sterimol/B4: 7.58318  Sterimol/L: 15.8434 
 
 Surface and Volume Properties
  Accessible surface: 613.94  Positive charged surface: 342.246  Negative charged surface: 271.694  Volume: 329.5
  Hydrophobic surface: 498.151  Hydrophilic surface: 115.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.