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CHEMBRIDGE-ZINC01158402

 MMsINC code: MMs00675031
Type: Neutral
Formula: C17H15ClN2O3S
SMILES:   Clc1cc(ccc1C)C(=O)NC(=S)Nc1cc(ccc1C)C(O)=O
InChI:   InChI=1/C17H15ClN2O3S/c1-9-3-5-11(7-13(9)18)15(21)20-17(24)19-14-8-12(16(22)23)6-4-10(14)2/h3-8H,1-2H3,(H,22,23)(H2,19,20,21,24)

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Potential Energy
Epot(MMFF94)=120.769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.837 g/mol  logS: -5.84299  SlogP: 3.78184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240862  Sterimol/B1: 2.0727  Sterimol/B2: 2.96897  Sterimol/B3: 4.07871
  Sterimol/B4: 7.91128  Sterimol/L: 17.581 
 
 Surface and Volume Properties
  Accessible surface: 589.969  Positive charged surface: 289.328  Negative charged surface: 300.641  Volume: 317.125
  Hydrophobic surface: 398.951  Hydrophilic surface: 191.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00675032
CHEMBRIDGE-ZINC01158402