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NCID-ZINC01555982

MMsINC code: MMs02219569

Type: Neutral
Formula: C7H5NS
SMILES:   s1c2ncccc2cc1
InChI:   InChI=1/C7H5NS/c1-2-6-3-5-9-7(6)8-4-1/h1-5H

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=32.3933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.19 g/mol  logS: -2.39167  SlogP: 2.2963  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.02466e-07  Sterimol/B1: 2.18302  Sterimol/B2: 2.18698  Sterimol/B3: 3.14502
  Sterimol/B4: 4.62558  Sterimol/L: 9.75529 
 
 Surface and Volume Properties
  Accessible surface: 293.863  Positive charged surface: 143.711  Negative charged surface: 144.329  Volume: 125.875
  Hydrophobic surface: 268.142  Hydrophilic surface: 25.721
 
 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.