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PUBCHEM-ZINC06045117

 MMsINC code: MMs03511604
Type: Neutral
Formula: C15H18N2S2
SMILES:   S(CCc1ccncc1)CSCCc1ccncc1
InChI:   InChI=1/C15H18N2S2/c1-7-16-8-2-14(1)5-11-18-13-19-12-6-15-3-9-17-10-4-15/h1-4,7-10H,5-6,11-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.455 g/mol  logS: -2.42226  SlogP: 3.68564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455601  Sterimol/B1: 3.10642  Sterimol/B2: 4.02573  Sterimol/B3: 4.48918
  Sterimol/B4: 4.71412  Sterimol/L: 18.0158 
 
 Surface and Volume Properties
  Accessible surface: 569.322  Positive charged surface: 404.933  Negative charged surface: 164.389  Volume: 289.625
  Hydrophobic surface: 465.424  Hydrophilic surface: 103.898
 
 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.