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ASINEX-ZINC00813403

 MMsINC code: MMs00176470
Type: Neutral
Formula: C16H13N3OS
SMILES:   s1cc(nc1Nc1ccc(cc1)C(=O)C)-c1ncccc1
InChI:   InChI=1/C16H13N3OS/c1-11(20)12-5-7-13(8-6-12)18-16-19-15(10-21-16)14-4-2-3-9-17-14/h2-10H,1H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=83.998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.366 g/mol  logS: -3.89468  SlogP: 4.1513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136493  Sterimol/B1: 2.49161  Sterimol/B2: 2.54325  Sterimol/B3: 3.16573
  Sterimol/B4: 5.82742  Sterimol/L: 18.0248 
 
 Surface and Volume Properties
  Accessible surface: 531.654  Positive charged surface: 300.535  Negative charged surface: 231.119  Volume: 276.875
  Hydrophobic surface: 434.809  Hydrophilic surface: 96.845
 
 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.