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NCID-ZINC00330923

 MMsINC code: MMs02214056
Type: Neutral
Formula: C6H7NS
SMILES:   S(C)c1ccncc1
InChI:   InChI=1/C6H7NS/c1-8-6-2-4-7-5-3-6/h2-5H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.658 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: 0.0235044  Sterimol/B1: 2.37498  Sterimol/B2: 2.37502  Sterimol/B3: 3.56581
  Sterimol/B4: 4.2883  Sterimol/L: 10.0831 
 
 Surface and Volume Properties
  Accessible surface: 296.267  Positive charged surface: 182.819  Negative charged surface: 113.448  Volume: 123.125
  Hydrophobic surface: 237.204  Hydrophilic surface: 59.063
 
 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.