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CHEMBRIDGE-ZINC01073242

 MMsINC code: MMs00658751
Type: Neutral
Formula: C22H17ClN2O2S
SMILES:   Clc1cc(NC(=O)Cn2cc(c3c2cccc3)C(=O)c2sccc2)ccc1C
InChI:   InChI=1/C22H17ClN2O2S/c1-14-8-9-15(11-18(14)23)24-21(26)13-25-12-17(16-5-2-3-6-19(16)25)22(27)20-7-4-10-28-20/h2-12H,13H2,1H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=115.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.909 g/mol  logS: -6.33946  SlogP: 5.80072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927331  Sterimol/B1: 2.49759  Sterimol/B2: 5.07038  Sterimol/B3: 5.66674
  Sterimol/B4: 8.25389  Sterimol/L: 17.0703 
 
 Surface and Volume Properties
  Accessible surface: 659.37  Positive charged surface: 310.007  Negative charged surface: 344.522  Volume: 367.875
  Hydrophobic surface: 583.127  Hydrophilic surface: 76.243
 
 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.