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PUBCHEM-ZINC00334311

 MMsINC code: MMs02657325
Type: Neutral
Formula: C9H7NS
SMILES:   s1cccc1-c1ccncc1
InChI:   InChI=1/C9H7NS/c1-2-9(11-7-1)8-3-5-10-6-4-8/h1-7H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.228 g/mol  logS: -2.17567  SlogP: 2.8101  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.2395e-06  Sterimol/B1: 2.18365  Sterimol/B2: 2.18635  Sterimol/B3: 3.12909
  Sterimol/B4: 4.38992  Sterimol/L: 10.9742 
 
 Surface and Volume Properties
  Accessible surface: 338.544  Positive charged surface: 184.518  Negative charged surface: 154.027  Volume: 156.375
  Hydrophobic surface: 321.788  Hydrophilic surface: 16.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.