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SIAL-ZINC03121988

 MMsINC code: MMs03915152
Type: Neutral
Formula: C15H15ClO6S2
SMILES:   Clc1ccc(S(OCCS(Oc2ccccc2C)(=O)=O)(=O)=O)cc1
InChI:   InChI=1/C15H15ClO6S2/c1-12-4-2-3-5-15(12)22-23(17,18)11-10-21-24(19,20)14-8-6-13(16)7-9-14/h2-9H,10-11H2,1H3

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Potential Energy
Epot(MMFF94)=70.9847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.864 g/mol  logS: -4.7427  SlogP: 2.76252  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.180725  Sterimol/B1: 2.35189  Sterimol/B2: 4.91323  Sterimol/B3: 5.74753
  Sterimol/B4: 6.50365  Sterimol/L: 13.6553 
 
 Surface and Volume Properties
  Accessible surface: 586.278  Positive charged surface: 238.484  Negative charged surface: 347.794  Volume: 312.25
  Hydrophobic surface: 451.533  Hydrophilic surface: 134.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.