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PUBCHEM-ZINC00334174

 MMsINC code: MMs02657280
Type: Neutral
Formula: C7H5NS
SMILES:   s1c2c(cc1)cncc2
InChI:   InChI=1/C7H5NS/c1-3-8-5-6-2-4-9-7(1)6/h1-5H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.6058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.19 g/mol  logS: -1.62717  SlogP: 2.2963  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.59178e-07  Sterimol/B1: 2.18449  Sterimol/B2: 2.18551  Sterimol/B3: 3.08619
  Sterimol/B4: 5.08919  Sterimol/L: 9.85494 
 
 Surface and Volume Properties
  Accessible surface: 291.941  Positive charged surface: 162.848  Negative charged surface: 123.557  Volume: 125.25
  Hydrophobic surface: 276.17  Hydrophilic surface: 15.771
 
 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.