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NCID-ZINC01671801

 MMsINC code: MMs02307904
Type: Neutral
Formula: C6H7NS
SMILES:   S(C)c1ncccc1
InChI:   InChI=1/C6H7NS/c1-8-6-4-2-3-5-7-6/h2-5H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.8933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.195 g/mol  logS: -1.4594  SlogP: 1.8035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208439  Sterimol/B1: 2.37504  Sterimol/B2: 2.37507  Sterimol/B3: 3.8775
  Sterimol/B4: 3.97385  Sterimol/L: 10.1004 
 
 Surface and Volume Properties
  Accessible surface: 301.446  Positive charged surface: 177.018  Negative charged surface: 124.428  Volume: 125
  Hydrophobic surface: 247.001  Hydrophilic surface: 54.445
 
 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.