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PUBCHEM-ZINC00082690

 MMsINC code: MMs02632033
Type: Neutral
Formula: C13H12ClNO4S2
SMILES:   Clc1ccccc1S(=O)(=O)Nc1csc(C)c1C(OC)=O
InChI:   InChI=1/C13H12ClNO4S2/c1-8-12(13(16)19-2)10(7-20-8)15-21(17,18)11-6-4-3-5-9(11)14/h3-7,15H,1-2H3

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Potential Energy
Epot(MMFF94)=42.3654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.827 g/mol  logS: -4.12988  SlogP: 3.29732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.09215  Sterimol/B1: 2.47624  Sterimol/B2: 3.67704  Sterimol/B3: 4.31978
  Sterimol/B4: 7.43428  Sterimol/L: 14.2454 
 
 Surface and Volume Properties
  Accessible surface: 528.15  Positive charged surface: 238.845  Negative charged surface: 289.305  Volume: 276.75
  Hydrophobic surface: 424.76  Hydrophilic surface: 103.39
 
 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.