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PUBCHEM-ZINC05141457

 MMsINC code: MMs03213098
Type: Neutral
Formula: C6H7NS
SMILES:   S(C)c1cccnc1
InChI:   InChI=1/C6H7NS/c1-8-6-3-2-4-7-5-6/h2-5H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.0993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.195 g/mol  logS: -1.14814  SlogP: 1.8035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209085  Sterimol/B1: 2.37394  Sterimol/B2: 2.37645  Sterimol/B3: 3.4629
  Sterimol/B4: 3.70797  Sterimol/L: 10.0749 
 
 Surface and Volume Properties
  Accessible surface: 294.268  Positive charged surface: 174.566  Negative charged surface: 119.702  Volume: 126.625
  Hydrophobic surface: 234.832  Hydrophilic surface: 59.436
 
 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.