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ENAMINE-ZINC03218420

 MMsINC code: MMs01311826
Type: Neutral
Formula: C19H13Cl2NO4S
SMILES:   Clc1ccc(N(S(=O)(=O)c2ccc(Cl)cc2)OC(=O)c2ccccc2)cc1
InChI:   InChI=1/C19H13Cl2NO4S/c20-15-6-10-17(11-7-15)22(26-19(23)14-4-2-1-3-5-14)27(24,25)18-12-8-16(21)9-13-18/h1-13H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.288 g/mol  logS: -6.6973  SlogP: 4.9607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104991  Sterimol/B1: 3.08814  Sterimol/B2: 4.6632  Sterimol/B3: 4.84875
  Sterimol/B4: 8.56575  Sterimol/L: 16.0032 
 
 Surface and Volume Properties
  Accessible surface: 621.038  Positive charged surface: 222.399  Negative charged surface: 398.639  Volume: 346.25
  Hydrophobic surface: 552.387  Hydrophilic surface: 68.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.