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CHEMBRIDGE-ZINC04947715

 MMsINC code: MMs00812486
Type: Neutral
Formula: C7H9NS2
SMILES:   s1c(S)c(cc1CC)C=N
InChI:   InChI=1/C7H9NS2/c1-2-6-3-5(4-8)7(9)10-6/h3-4,8-9H,2H2,1H3/b8-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.3096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.288 g/mol  logS: -3.0899  SlogP: 2.59684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662127  Sterimol/B1: 2.17918  Sterimol/B2: 3.4766  Sterimol/B3: 3.49996
  Sterimol/B4: 4.34035  Sterimol/L: 11.3938 
 
 Surface and Volume Properties
  Accessible surface: 359.499  Positive charged surface: 214.962  Negative charged surface: 144.537  Volume: 160
  Hydrophobic surface: 224.034  Hydrophilic surface: 135.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.