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PUBCHEM-ZINC01118324

 MMsINC code: MMs02773576
Type: Neutral
Formula: C22H21ClN2O4S
SMILES:   Clc1c(cc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1C)C
InChI:   InChI=1/C22H21ClN2O4S/c1-15-12-19(13-16(2)22(15)23)29-14-21(26)24-17-8-10-20(11-9-17)30(27,28)25-18-6-4-3-5-7-18/h3-13,25H,14H2,1-2H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=103.105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.939 g/mol  logS: -6.14876  SlogP: 4.77514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666692  Sterimol/B1: 2.67702  Sterimol/B2: 3.52114  Sterimol/B3: 6.17034
  Sterimol/B4: 7.1307  Sterimol/L: 19.5338 
 
 Surface and Volume Properties
  Accessible surface: 714.448  Positive charged surface: 380.824  Negative charged surface: 333.624  Volume: 392.25
  Hydrophobic surface: 580.075  Hydrophilic surface: 134.373
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.