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PUBCHEM-ZINC06203528

 MMsINC code: MMs03611090
Type: Neutral
Formula: C12H14N2S2
SMILES:   s1c(nnc1SCc1ccc(cc1C)C)C
InChI:   InChI=1/C12H14N2S2/c1-8-4-5-11(9(2)6-8)7-15-12-14-13-10(3)16-12/h4-6H,7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.39 g/mol  logS: -5.05252  SlogP: 4.02206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275219  Sterimol/B1: 2.99179  Sterimol/B2: 3.47382  Sterimol/B3: 3.56488
  Sterimol/B4: 4.87998  Sterimol/L: 16.1421 
 
 Surface and Volume Properties
  Accessible surface: 480.541  Positive charged surface: 247.009  Negative charged surface: 233.532  Volume: 239.125
  Hydrophobic surface: 406.005  Hydrophilic surface: 74.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.