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ASINEX-ZINC04833060

 MMsINC code: MMs00375959
Type: Neutral
Formula: C11H9N3O5S2
SMILES:   s1cccc1C(=O)NNS(=O)(=O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C11H9N3O5S2/c15-11(10-5-2-6-20-10)12-13-21(18,19)9-4-1-3-8(7-9)14(16)17/h1-7,13H,(H,12,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.341 g/mol  logS: -4.15479  SlogP: 1.2796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685626  Sterimol/B1: 2.77761  Sterimol/B2: 2.89946  Sterimol/B3: 4.75964
  Sterimol/B4: 6.68077  Sterimol/L: 15.4532 
 
 Surface and Volume Properties
  Accessible surface: 504.976  Positive charged surface: 176.046  Negative charged surface: 328.93  Volume: 252
  Hydrophobic surface: 293.67  Hydrophilic surface: 211.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.