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CHEMBRIDGE-ZINC01182102

 MMsINC code: MMs00682486
Type: Neutral
Formula: C20H16N2OS2
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)Cc2sccc2)cc1)C
InChI:   InChI=1/C20H16N2OS2/c1-13-4-9-17-18(11-13)25-20(22-17)14-5-7-15(8-6-14)21-19(23)12-16-3-2-10-24-16/h2-11H,12H2,1H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.493 g/mol  logS: -7.0677  SlogP: 5.51439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195024  Sterimol/B1: 3.12109  Sterimol/B2: 3.87579  Sterimol/B3: 4.44963
  Sterimol/B4: 5.304  Sterimol/L: 20.1223 
 
 Surface and Volume Properties
  Accessible surface: 632.231  Positive charged surface: 328.853  Negative charged surface: 303.378  Volume: 338.75
  Hydrophobic surface: 569.321  Hydrophilic surface: 62.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.