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ENAMINE-ZINC02813933

 MMsINC code: MMs01287751
Type: Neutral
Formula: C9H9Cl2NO2S
SMILES:   Clc1ccc(Cl)cc1S(=O)(=O)NCC=C
InChI:   InChI=1/C9H9Cl2NO2S/c1-2-5-12-15(13,14)9-6-7(10)3-4-8(9)11/h2-4,6,12H,1,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.8464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.148 g/mol  logS: -3.18767  SlogP: 2.4577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119165  Sterimol/B1: 2.79108  Sterimol/B2: 2.92208  Sterimol/B3: 4.7623
  Sterimol/B4: 5.94432  Sterimol/L: 13.0278 
 
 Surface and Volume Properties
  Accessible surface: 426.208  Positive charged surface: 155.349  Negative charged surface: 270.859  Volume: 208.75
  Hydrophobic surface: 288.197  Hydrophilic surface: 138.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.