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KEYORGANICS-ZINC01399949

 MMsINC code: MMs02105794
Type: Neutral
Formula: C11H10N2OS
SMILES:   s1c(cnc1NC)C(=O)c1ccccc1
InChI:   InChI=1/C11H10N2OS/c1-12-11-13-7-9(15-11)10(14)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=51.3573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.28 g/mol  logS: -2.87844  SlogP: 2.4158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199592  Sterimol/B1: 2.36941  Sterimol/B2: 2.76866  Sterimol/B3: 3.63067
  Sterimol/B4: 4.97948  Sterimol/L: 13.9541 
 
 Surface and Volume Properties
  Accessible surface: 418.41  Positive charged surface: 268.677  Negative charged surface: 149.734  Volume: 200.875
  Hydrophobic surface: 338.568  Hydrophilic surface: 79.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.