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ENAMINE-ZINC05798355

 MMsINC code: MMs01640580
Type: Neutral
Formula: C14H13N5OS
SMILES:   S(CC(=O)Nc1ccccc1C#N)c1nncn1CC=C
InChI:   InChI=1/C14H13N5OS/c1-2-7-19-10-16-18-14(19)21-9-13(20)17-12-6-4-3-5-11(12)8-15/h2-6,10H,1,7,9H2,(H,17,20)

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Potential Energy
Epot(MMFF94)=65.1813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.358 g/mol  logS: -4.34412  SlogP: 2.33298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164749  Sterimol/B1: 2.25632  Sterimol/B2: 2.62667  Sterimol/B3: 3.53932
  Sterimol/B4: 7.21735  Sterimol/L: 16.8262 
 
 Surface and Volume Properties
  Accessible surface: 550.961  Positive charged surface: 309.641  Negative charged surface: 241.32  Volume: 276.5
  Hydrophobic surface: 311.856  Hydrophilic surface: 239.105
 
 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.