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CHEMBRIDGE-ZINC02886587

 MMsINC code: MMs00736044
Type: Neutral
Formula: C24H18N2O2S
SMILES:   S=C(Nc1c2c(ccc1)c(O)ccc2)NC(=O)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C24H18N2O2S/c27-22-11-5-8-19-20(22)9-4-10-21(19)25-24(29)26-23(28)18-14-12-17(13-15-18)16-6-2-1-3-7-16/h1-15,27H,(H2,25,26,28,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.84 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.486 g/mol  logS: -8.76067  SlogP: 5.3392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141131  Sterimol/B1: 2.89004  Sterimol/B2: 3.02741  Sterimol/B3: 4.11143
  Sterimol/B4: 5.81933  Sterimol/L: 21.6088 
 
 Surface and Volume Properties
  Accessible surface: 668.196  Positive charged surface: 320.121  Negative charged surface: 325.34  Volume: 374
  Hydrophobic surface: 522.009  Hydrophilic surface: 146.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.