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KEYORGANICS-ZINC03997560

 MMsINC code: MMs02114482
Type: Neutral
Formula: C13H13NO5S2
SMILES:   s1ccc(Oc2ccc(NS(=O)(=O)C)cc2)c1C(OC)=O
InChI:   InChI=1/C13H13NO5S2/c1-18-13(15)12-11(7-8-20-12)19-10-5-3-9(4-6-10)14-21(2,16)17/h3-8,14H,1-2H3

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Potential Energy
Epot(MMFF94)=45.5526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.381 g/mol  logS: -3.19397  SlogP: 2.6985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537204  Sterimol/B1: 2.19616  Sterimol/B2: 3.50749  Sterimol/B3: 3.80182
  Sterimol/B4: 7.34534  Sterimol/L: 17.0682 
 
 Surface and Volume Properties
  Accessible surface: 535.585  Positive charged surface: 293.655  Negative charged surface: 241.93  Volume: 270.875
  Hydrophobic surface: 403.064  Hydrophilic surface: 132.521
 
 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.