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ASINEX-ZINC00801574

 MMsINC code: MMs00170423
Type: Neutral
Formula: C13H10N4OS
SMILES:   S(CC(=O)Nc1ccc(cc1)C#N)c1ncccn1
InChI:   InChI=1/C13H10N4OS/c14-8-10-2-4-11(5-3-10)17-12(18)9-19-13-15-6-1-7-16-13/h1-7H,9H2,(H,17,18)

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Potential Energy
Epot(MMFF94)=51.4818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.316 g/mol  logS: -4.25824  SlogP: 2.07908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106885  Sterimol/B1: 2.38083  Sterimol/B2: 2.86477  Sterimol/B3: 3.58269
  Sterimol/B4: 3.95478  Sterimol/L: 18.4329 
 
 Surface and Volume Properties
  Accessible surface: 506.927  Positive charged surface: 303.824  Negative charged surface: 203.103  Volume: 245.75
  Hydrophobic surface: 319.511  Hydrophilic surface: 187.416
 
 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.