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ASINEX-ZINC00039994

 MMsINC code: MMs00062469
Type: Neutral
Formula: C10H8N2OS
SMILES:   s1ccnc1NC(=O)c1ccccc1
InChI:   InChI=1/C10H8N2OS/c13-9(8-4-2-1-3-5-8)12-10-11-6-7-14-10/h1-7H,(H,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.253 g/mol  logS: -2.82624  SlogP: 2.3954  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.31802e-07  Sterimol/B1: 2.18051  Sterimol/B2: 2.18949  Sterimol/B3: 3.54905
  Sterimol/B4: 4.09582  Sterimol/L: 13.679 
 
 Surface and Volume Properties
  Accessible surface: 392.647  Positive charged surface: 206.663  Negative charged surface: 185.984  Volume: 184.5
  Hydrophobic surface: 324.091  Hydrophilic surface: 68.556
 
 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.