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CHEMDIV-ZINC04484152

MMsINC code: MMs00936417

Type: Neutral
Formula: C15H9ClO4S
SMILES:   Clc1cc(S(=O)(=O)C2=Cc3c(OC2=O)cccc3)ccc1
InChI:   InChI=1/C15H9ClO4S/c16-11-5-3-6-12(9-11)21(18,19)14-8-10-4-1-2-7-13(10)20-15(14)17/h1-9H

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Potential Energy
Epot(MMFF94)=57.5595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.752 g/mol  logS: -5.50587  SlogP: 3.0738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116178  Sterimol/B1: 3.69656  Sterimol/B2: 3.73027  Sterimol/B3: 4.80961
  Sterimol/B4: 5.15968  Sterimol/L: 13.9901 
 
 Surface and Volume Properties
  Accessible surface: 496.788  Positive charged surface: 197.191  Negative charged surface: 299.597  Volume: 259.5
  Hydrophobic surface: 395.855  Hydrophilic surface: 100.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.