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SIAL-ZINC03121987

 MMsINC code: MMs03915151
Type: Neutral
Formula: C14H13ClO5S2
SMILES:   Clc1ccc(S(=O)(=O)CCS(Oc2ccccc2)(=O)=O)cc1
InChI:   InChI=1/C14H13ClO5S2/c15-12-6-8-14(9-7-12)21(16,17)10-11-22(18,19)20-13-4-2-1-3-5-13/h1-9H,10-11H2

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Potential Energy
Epot(MMFF94)=57.1611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.838 g/mol  logS: -4.32767  SlogP: 2.5225  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0809857  Sterimol/B1: 2.4086  Sterimol/B2: 3.77446  Sterimol/B3: 4.02914
  Sterimol/B4: 6.46619  Sterimol/L: 16.9094 
 
 Surface and Volume Properties
  Accessible surface: 549.79  Positive charged surface: 212.748  Negative charged surface: 337.042  Volume: 287.375
  Hydrophobic surface: 419.624  Hydrophilic surface: 130.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.