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CHEMDIV-ZINC07005166

 MMsINC code: MMs01070641
Type: Neutral
Formula: C17H15ClN2O4S
SMILES:   Clc1ccccc1NS(=O)(=O)c1cc(ccc1OC)-c1onc(c1)C
InChI:   InChI=1/C17H15ClN2O4S/c1-11-9-16(24-19-11)12-7-8-15(23-2)17(10-12)25(21,22)20-14-6-4-3-5-13(14)18/h3-10,20H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.836 g/mol  logS: -5.18631  SlogP: 4.11282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1084  Sterimol/B1: 3.23872  Sterimol/B2: 4.57306  Sterimol/B3: 4.71046
  Sterimol/B4: 7.308  Sterimol/L: 16.2082 
 
 Surface and Volume Properties
  Accessible surface: 587.942  Positive charged surface: 289.69  Negative charged surface: 298.252  Volume: 318.875
  Hydrophobic surface: 487.683  Hydrophilic surface: 100.259
 
 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.