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ASINEX-ZINC00084759

 MMsINC code: MMs00072077
Type: Ionized
Formula: C13H8N3O4S2-
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)Nc1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C13H9N3O4S2/c17-13(18)8-4-6-9(7-5-8)16-22(19,20)11-3-1-2-10-12(11)15-21-14-10/h1-7,16H,(H,17,18)/p-1

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Potential Energy
Epot(MMFF94)=26.797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.356 g/mol  logS: -3.78632  SlogP: 0.8556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.330795  Sterimol/B1: 2.55061  Sterimol/B2: 3.4964  Sterimol/B3: 5.65437
  Sterimol/B4: 6.87126  Sterimol/L: 11.7838 
 
 Surface and Volume Properties
  Accessible surface: 484.981  Positive charged surface: 221.505  Negative charged surface: 263.476  Volume: 265.125
  Hydrophobic surface: 221.879  Hydrophilic surface: 263.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00072076
ASINEX-ZINC00084759