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CHEMBRIDGE-ZINC00724378

 MMsINC code: MMs00642270
Type: Neutral
Formula: C23H20N2O3S
SMILES:   S=C(Nc1ccc(cc1)C(OC)=O)NC(=O)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H20N2O3S/c1-28-22(27)18-12-14-19(15-13-18)24-23(29)25-21(26)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,20H,1H3,(H2,24,25,26,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.49 g/mol  logS: -6.90402  SlogP: 4.1183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542678  Sterimol/B1: 3.44153  Sterimol/B2: 4.3455  Sterimol/B3: 5.10673
  Sterimol/B4: 6.36387  Sterimol/L: 19.2543 
 
 Surface and Volume Properties
  Accessible surface: 686.639  Positive charged surface: 403.314  Negative charged surface: 283.326  Volume: 381
  Hydrophobic surface: 553.461  Hydrophilic surface: 133.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.