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CHEMBRIDGE-ZINC02341206

 MMsINC code: MMs00707690
Type: Neutral
Formula: C22H17ClN2O2S
SMILES:   Clc1cc(C(=O)Nc2ccc(cc2)-c2sc3cc(ccc3n2)C)c(OC)cc1
InChI:   InChI=1/C22H17ClN2O2S/c1-13-3-9-18-20(11-13)28-22(25-18)14-4-7-16(8-5-14)24-21(26)17-12-15(23)6-10-19(17)27-2/h3-12H,1-2H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=110.056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.909 g/mol  logS: -7.98423  SlogP: 6.18602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104513  Sterimol/B1: 2.73811  Sterimol/B2: 3.20339  Sterimol/B3: 5.27147
  Sterimol/B4: 5.48529  Sterimol/L: 21.3361 
 
 Surface and Volume Properties
  Accessible surface: 677.785  Positive charged surface: 363.696  Negative charged surface: 314.089  Volume: 369.25
  Hydrophobic surface: 616.871  Hydrophilic surface: 60.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.