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ASINEX-ZINC00087317

 MMsINC code: MMs00072583
Type: Ionized
Formula: C14H12NO3S2-
SMILES:   s1c2c(CCCC2)c(C(=O)[O-])c1NC(=O)c1sccc1
InChI:   InChI=1/C14H13NO3S2/c16-12(10-6-3-7-19-10)15-13-11(14(17)18)8-4-1-2-5-9(8)20-13/h3,6-7H,1-2,4-5H2,(H,15,16)(H,17,18)/p-1

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Potential Energy
Epot(MMFF94)=21.5644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.386 g/mol  logS: -4.44521  SlogP: 2.30414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150333  Sterimol/B1: 2.90913  Sterimol/B2: 2.94092  Sterimol/B3: 3.68379
  Sterimol/B4: 5.44858  Sterimol/L: 15.7379 
 
 Surface and Volume Properties
  Accessible surface: 488.625  Positive charged surface: 259.794  Negative charged surface: 228.831  Volume: 262.625
  Hydrophobic surface: 380.671  Hydrophilic surface: 107.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00072582
ASINEX-ZINC00087317