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PUBCHEM-ZINC01065551

 MMsINC code: MMs02763276
Type: Neutral
Formula: C21H25ClN2O5S
SMILES:   Clc1cc(S(=O)(=O)N2CCC(CC2)C(=O)NCc2ccc(OC)cc2)ccc1OC
InChI:   InChI=1/C21H25ClN2O5S/c1-28-17-5-3-15(4-6-17)14-23-21(25)16-9-11-24(12-10-16)30(26,27)18-7-8-20(29-2)19(22)13-18/h3-8,13,16H,9-12,14H2,1-2H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=65.7045 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: 0.0789578  Sterimol/B1: 3.62355  Sterimol/B2: 5.73176  Sterimol/B3: 5.812
  Sterimol/B4: 6.24636  Sterimol/L: 19.4008 
 
 Surface and Volume Properties
  Accessible surface: 724.563  Positive charged surface: 463.834  Negative charged surface: 260.728  Volume: 404.25
  Hydrophobic surface: 608.221  Hydrophilic surface: 116.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.