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PUBCHEM-ZINC02052795

 MMsINC code: MMs02866779
Type: Neutral
Formula: C22H18Cl4N2O3S
SMILES:   Clc1cc(ccc1)C(=O)NC(Nc1scc(-c2ccccc2)c1C(OCC)=O)C(Cl)(Cl)Cl
InChI:   InChI=1/C22H18Cl4N2O3S/c1-2-31-20(30)17-16(13-7-4-3-5-8-13)12-32-19(17)28-21(22(24,25)26)27-18(29)14-9-6-10-15(23)11-14/h3-12,21,28H,2H2,1H3,(H,27,29)/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=98.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 532.275 g/mol  logS: -9.24492  SlogP: 7.2033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130485  Sterimol/B1: 2.12895  Sterimol/B2: 4.3507  Sterimol/B3: 5.88391
  Sterimol/B4: 8.43102  Sterimol/L: 17.4936 
 
 Surface and Volume Properties
  Accessible surface: 761.801  Positive charged surface: 290.556  Negative charged surface: 471.245  Volume: 438.625
  Hydrophobic surface: 539.655  Hydrophilic surface: 222.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.