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PUBCHEM-ZINC02887311

 MMsINC code: MMs02954400
Type: Neutral
Formula: C22H27ClN2O4S
SMILES:   Clc1cccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2C)c1C
InChI:   InChI=1/C22H27ClN2O4S/c1-15-13-18(30(27,28)25-17-7-4-3-5-8-17)11-12-21(15)29-14-22(26)24-20-10-6-9-19(23)16(20)2/h6,9-13,17,25H,3-5,7-8,14H2,1-2H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.987 g/mol  logS: -5.79604  SlogP: 4.58534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691416  Sterimol/B1: 2.2015  Sterimol/B2: 3.7855  Sterimol/B3: 5.12449
  Sterimol/B4: 9.09061  Sterimol/L: 19.8886 
 
 Surface and Volume Properties
  Accessible surface: 733.893  Positive charged surface: 429.862  Negative charged surface: 304.031  Volume: 411.5
  Hydrophobic surface: 618.247  Hydrophilic surface: 115.646
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.