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CHEMDIV-ZINC04484261

 MMsINC code: MMs00936506
Type: Neutral
Formula: C17H11ClO5S
SMILES:   Clc1ccc(S(=O)(=O)CC(=O)C2=Cc3c(OC2=O)cccc3)cc1
InChI:   InChI=1/C17H11ClO5S/c18-12-5-7-13(8-6-12)24(21,22)10-15(19)14-9-11-3-1-2-4-16(11)23-17(14)20/h1-9H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.789 g/mol  logS: -5.78126  SlogP: 2.6854  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0431496  Sterimol/B1: 3.54276  Sterimol/B2: 3.7992  Sterimol/B3: 3.93385
  Sterimol/B4: 4.5805  Sterimol/L: 18.3243 
 
 Surface and Volume Properties
  Accessible surface: 569.384  Positive charged surface: 234.724  Negative charged surface: 334.659  Volume: 297.25
  Hydrophobic surface: 434.508  Hydrophilic surface: 134.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.