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PUBCHEM-ZINC05615133

 MMsINC code: MMs03325228
Type: Neutral
Formula: C16H17Cl2NO3S
SMILES:   Clc1cc(NS(=O)(=O)c2ccc(OCCCC)cc2)ccc1Cl
InChI:   InChI=1/C16H17Cl2NO3S/c1-2-3-10-22-13-5-7-14(8-6-13)23(20,21)19-12-4-9-15(17)16(18)11-12/h4-9,11,19H,2-3,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.288 g/mol  logS: -5.60988  SlogP: 4.9731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636367  Sterimol/B1: 3.31482  Sterimol/B2: 4.08758  Sterimol/B3: 5.32006
  Sterimol/B4: 6.34534  Sterimol/L: 18.0995 
 
 Surface and Volume Properties
  Accessible surface: 602.634  Positive charged surface: 301.84  Negative charged surface: 300.795  Volume: 321
  Hydrophobic surface: 490.754  Hydrophilic surface: 111.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.