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KEYORGANICS-ZINC03997556

 MMsINC code: MMs02114481
Type: Neutral
Formula: C18H15NO5S2
SMILES:   s1ccc(Oc2ccc(NS(=O)(=O)c3ccccc3)cc2)c1C(OC)=O
InChI:   InChI=1/C18H15NO5S2/c1-23-18(20)17-16(11-12-25-17)24-14-9-7-13(8-10-14)19-26(21,22)15-5-3-2-4-6-15/h2-12,19H,1H3

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Potential Energy
Epot(MMFF94)=64.0546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.452 g/mol  logS: -5.01783  SlogP: 4.1278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679175  Sterimol/B1: 2.66933  Sterimol/B2: 3.70025  Sterimol/B3: 4.08216
  Sterimol/B4: 7.95997  Sterimol/L: 16.8502 
 
 Surface and Volume Properties
  Accessible surface: 616.749  Positive charged surface: 331.358  Negative charged surface: 285.392  Volume: 331.125
  Hydrophobic surface: 495.158  Hydrophilic surface: 121.591
 
 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.