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ENAMINE-ZINC02658860

 MMsINC code: MMs01280828
Type: Neutral
Formula: C22H24ClNO6S
SMILES:   Clc1ccc(cc1S(=O)(=O)N1CCCC1)C(OCc1cc(ccc1OCC)C(=O)C)=O
InChI:   InChI=1/C22H24ClNO6S/c1-3-29-20-9-7-16(15(2)25)12-18(20)14-30-22(26)17-6-8-19(23)21(13-17)31(27,28)24-10-4-5-11-24/h6-9,12-13H,3-5,10-11,14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.954 g/mol  logS: -5.4246  SlogP: 4.3492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419865  Sterimol/B1: 1.969  Sterimol/B2: 4.23977  Sterimol/B3: 4.61664
  Sterimol/B4: 10.8718  Sterimol/L: 18.8276 
 
 Surface and Volume Properties
  Accessible surface: 733.884  Positive charged surface: 430.735  Negative charged surface: 303.15  Volume: 411.5
  Hydrophobic surface: 571.853  Hydrophilic surface: 162.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.