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PUBCHEM-ZINC00454160

 MMsINC code: MMs02686779
Type: Neutral
Formula: C12H17Cl2NO2S
SMILES:   Clc1cc(S(=O)(=O)N(CCC)CCC)ccc1Cl
InChI:   InChI=1/C12H17Cl2NO2S/c1-3-7-15(8-4-2)18(16,17)10-5-6-11(13)12(14)9-10/h5-6,9H,3-4,7-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.6829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.245 g/mol  logS: -3.82498  SlogP: 3.8041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147775  Sterimol/B1: 1.969  Sterimol/B2: 2.85951  Sterimol/B3: 5.0815
  Sterimol/B4: 8.31963  Sterimol/L: 14.104 
 
 Surface and Volume Properties
  Accessible surface: 507.59  Positive charged surface: 244.218  Negative charged surface: 263.371  Volume: 270.875
  Hydrophobic surface: 411.558  Hydrophilic surface: 96.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.