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ASINEX-ZINC00046535

 MMsINC code: MMs00064086
Type: Neutral
Formula: C12H11N3O4S2
SMILES:   S(=NS(=O)(=O)c1ccccc1)(N)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H11N3O4S2/c13-20(11-8-6-10(7-9-11)15(16)17)14-21(18,19)12-4-2-1-3-5-12/h1-9H,(H2,13,14)/t20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.369 g/mol  logS: -5.20332  SlogP: 2.1233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130671  Sterimol/B1: 2.91481  Sterimol/B2: 3.22693  Sterimol/B3: 5.0965
  Sterimol/B4: 6.52534  Sterimol/L: 14.713 
 
 Surface and Volume Properties
  Accessible surface: 521.324  Positive charged surface: 225.202  Negative charged surface: 296.122  Volume: 262.25
  Hydrophobic surface: 335.421  Hydrophilic surface: 185.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 3  Basic groups: 1
  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.