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PUBCHEM-ZINC00641517

 MMsINC code: MMs02718437
Type: Neutral
Formula: C23H21ClO4S
SMILES:   Clc1ccccc1C(S(=O)(=O)c1ccc(cc1)C)CC(=O)c1ccc(OC)cc1
InChI:   InChI=1/C23H21ClO4S/c1-16-7-13-19(14-8-16)29(26,27)23(20-5-3-4-6-21(20)24)15-22(25)17-9-11-18(28-2)12-10-17/h3-14,23H,15H2,1-2H3/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=126.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.936 g/mol  logS: -6.53323  SlogP: 5.54052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543601  Sterimol/B1: 3.05078  Sterimol/B2: 3.93224  Sterimol/B3: 5.15502
  Sterimol/B4: 7.513  Sterimol/L: 19.5181 
 
 Surface and Volume Properties
  Accessible surface: 657.49  Positive charged surface: 358.764  Negative charged surface: 298.727  Volume: 385.125
  Hydrophobic surface: 587.66  Hydrophilic surface: 69.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.