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ASINEX-ZINC00069045

 MMsINC code: MMs00068666
Type: Neutral
Formula: C11H10N2OS
SMILES:   s1cc(nc1NC(=O)c1ccccc1)C
InChI:   InChI=1/C11H10N2OS/c1-8-7-15-11(12-8)13-10(14)9-5-3-2-4-6-9/h2-7H,1H3,(H,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.28 g/mol  logS: -3.13963  SlogP: 2.70382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00458669  Sterimol/B1: 2.18647  Sterimol/B2: 2.51219  Sterimol/B3: 3.15462
  Sterimol/B4: 4.86049  Sterimol/L: 14.6521 
 
 Surface and Volume Properties
  Accessible surface: 427.811  Positive charged surface: 225.119  Negative charged surface: 202.692  Volume: 201.875
  Hydrophobic surface: 358.699  Hydrophilic surface: 69.112
 
 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.