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PUBCHEM-ZINC00334309

 MMsINC code: MMs02657324
Type: Neutral
Formula: C9H7NS
SMILES:   s1cc(cc1)-c1ccncc1
InChI:   InChI=1/C9H7NS/c1-4-10-5-2-8(1)9-3-6-11-7-9/h1-7H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.228 g/mol  logS: -2.20687  SlogP: 2.8101  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.21657e-07  Sterimol/B1: 2.18478  Sterimol/B2: 2.18522  Sterimol/B3: 2.75402
  Sterimol/B4: 4.99482  Sterimol/L: 10.5564 
 
 Surface and Volume Properties
  Accessible surface: 335.804  Positive charged surface: 170.387  Negative charged surface: 165.416  Volume: 154.875
  Hydrophobic surface: 320.257  Hydrophilic surface: 15.547
 
 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.