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ASINEX-ZINC00034138

 MMsINC code: MMs00060843
Type: Neutral
Formula: C12H10N4O5S
SMILES:   S(=O)(=O)(NNC(=O)c1ccncc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H10N4O5S/c17-12(9-5-7-13-8-6-9)14-15-22(20,21)11-3-1-10(2-4-11)16(18)19/h1-8,15H,(H,14,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.301 g/mol  logS: -3.08998  SlogP: 0.6131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511407  Sterimol/B1: 2.19866  Sterimol/B2: 4.52074  Sterimol/B3: 5.18019
  Sterimol/B4: 5.27595  Sterimol/L: 15.4053 
 
 Surface and Volume Properties
  Accessible surface: 513.056  Positive charged surface: 241.935  Negative charged surface: 271.121  Volume: 253.75
  Hydrophobic surface: 282.906  Hydrophilic surface: 230.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.