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ENAMINE-ZINC02656354

 MMsINC code: MMs01279180
Type: Neutral
Formula: C23H21ClN2O6S
SMILES:   Clc1ccc(cc1S(=O)(=O)NCc1ccccc1)C(OCC(=O)Nc1ccc(OC)cc1)=O
InChI:   InChI=1/C23H21ClN2O6S/c1-31-19-10-8-18(9-11-19)26-22(27)15-32-23(28)17-7-12-20(24)21(13-17)33(29,30)25-14-16-5-3-2-4-6-16/h2-13,25H,14-15H2,1H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.948 g/mol  logS: -6.15359  SlogP: 3.889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272277  Sterimol/B1: 3.4845  Sterimol/B2: 3.97566  Sterimol/B3: 4.1724
  Sterimol/B4: 6.32381  Sterimol/L: 25.2155 
 
 Surface and Volume Properties
  Accessible surface: 766.58  Positive charged surface: 418.17  Negative charged surface: 348.41  Volume: 421.375
  Hydrophobic surface: 589.987  Hydrophilic surface: 176.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.