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CHEMBRIDGE-ZINC01147960

 MMsINC code: MMs00671782
Type: Neutral
Formula: C19H18N2O2S2
SMILES:   s1c2c(nc1SC(CC)C(=O)Nc1ccc(cc1)C(=O)C)cccc2
InChI:   InChI=1/C19H18N2O2S2/c1-3-16(24-19-21-15-6-4-5-7-17(15)25-19)18(23)20-14-10-8-13(9-11-14)12(2)22/h4-11,16H,3H2,1-2H3,(H,20,23)/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.497 g/mol  logS: -6.53081  SlogP: 5.0083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108704  Sterimol/B1: 2.51115  Sterimol/B2: 3.79475  Sterimol/B3: 4.04732
  Sterimol/B4: 11.0903  Sterimol/L: 15.9564 
 
 Surface and Volume Properties
  Accessible surface: 624.524  Positive charged surface: 335.11  Negative charged surface: 289.414  Volume: 340
  Hydrophobic surface: 477.564  Hydrophilic surface: 146.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.