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PUBCHEM-ZINC00677078

 MMsINC code: MMs02725832
Type: Neutral
Formula: C23H23ClN2O4S
SMILES:   Clc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)c(cc3)C)cc2)cc1C
InChI:   InChI=1/C23H23ClN2O4S/c1-15-4-5-19(12-16(15)2)26-31(28,29)21-9-6-18(7-10-21)25-23(27)14-30-20-8-11-22(24)17(3)13-20/h4-13,26H,14H2,1-3H3,(H,25,27)

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Potential Energy
Epot(MMFF94)=108.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.966 g/mol  logS: -6.93613  SlogP: 5.08356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416603  Sterimol/B1: 2.26821  Sterimol/B2: 3.08063  Sterimol/B3: 4.81838
  Sterimol/B4: 8.87807  Sterimol/L: 21.4215 
 
 Surface and Volume Properties
  Accessible surface: 734.095  Positive charged surface: 391.651  Negative charged surface: 342.445  Volume: 410.125
  Hydrophobic surface: 600.19  Hydrophilic surface: 133.905
 
 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.