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PUBCHEM-ZINC01056973

 MMsINC code: MMs02761966
Type: Neutral
Formula: C21H25ClN2O5S
SMILES:   Clc1cc(S(=O)(=O)N2CC(CCC2)C(=O)NCc2ccc(OC)cc2)ccc1OC
InChI:   InChI=1/C21H25ClN2O5S/c1-28-17-7-5-15(6-8-17)13-23-21(25)16-4-3-11-24(14-16)30(26,27)18-9-10-20(29-2)19(22)12-18/h5-10,12,16H,3-4,11,13-14H2,1-2H3,(H,23,25)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=64.5515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.959 g/mol  logS: -4.38282  SlogP: 3.3407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933515  Sterimol/B1: 3.93673  Sterimol/B2: 4.91597  Sterimol/B3: 4.95789
  Sterimol/B4: 7.96602  Sterimol/L: 17.4412 
 
 Surface and Volume Properties
  Accessible surface: 727.064  Positive charged surface: 464.672  Negative charged surface: 262.392  Volume: 401.625
  Hydrophobic surface: 610.975  Hydrophilic surface: 116.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.