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PUBCHEM-ZINC01114542

 MMsINC code: MMs02772664
Type: Neutral
Formula: C21H18Cl2N2O4S
SMILES:   Clc1cc(Cl)ccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(cc2)C)cc1
InChI:   InChI=1/C21H18Cl2N2O4S/c1-14-2-5-17(6-3-14)25-30(27,28)18-9-7-16(8-10-18)24-21(26)13-29-20-11-4-15(22)12-19(20)23/h2-12,25H,13H2,1H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=94.5461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.357 g/mol  logS: -7.03603  SlogP: 5.12012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682156  Sterimol/B1: 1.969  Sterimol/B2: 3.47166  Sterimol/B3: 5.52391
  Sterimol/B4: 9.63182  Sterimol/L: 19.4519 
 
 Surface and Volume Properties
  Accessible surface: 716.579  Positive charged surface: 332.787  Negative charged surface: 383.792  Volume: 394.5
  Hydrophobic surface: 587.893  Hydrophilic surface: 128.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.