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ENAMINE-ZINC03294629

 MMsINC code: MMs01355159
Type: Neutral
Formula: C18H15Cl2NO4S
SMILES:   Clc1cc(Cl)cc2c1OC(=C(C)C2=O)c1ccc(S(=O)(=O)N(C)C)cc1
InChI:   InChI=1/C18H15Cl2NO4S/c1-10-16(22)14-8-12(19)9-15(20)18(14)25-17(10)11-4-6-13(7-5-11)26(23,24)21(2)3/h4-9H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.293 g/mol  logS: -5.94758  SlogP: 4.25  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.057527  Sterimol/B1: 2.22071  Sterimol/B2: 3.56706  Sterimol/B3: 4.04072
  Sterimol/B4: 8.54743  Sterimol/L: 17.903 
 
 Surface and Volume Properties
  Accessible surface: 604.531  Positive charged surface: 298.04  Negative charged surface: 306.491  Volume: 340.75
  Hydrophobic surface: 511.023  Hydrophilic surface: 93.508
 
 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.