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ASINEX-ZINC00318696

 MMsINC code: MMs00117687
Type: Neutral
Formula: C12H10N4O5S
SMILES:   S(=O)(=O)(NNC(=O)c1cccnc1)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C12H10N4O5S/c17-12(9-4-3-7-13-8-9)14-15-22(20,21)11-6-2-1-5-10(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)=114.733 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: 0.119487  Sterimol/B1: 2.40371  Sterimol/B2: 4.31615  Sterimol/B3: 4.32931
  Sterimol/B4: 6.70456  Sterimol/L: 13.4895 
 
 Surface and Volume Properties
  Accessible surface: 495.551  Positive charged surface: 239.15  Negative charged surface: 256.401  Volume: 255.5
  Hydrophobic surface: 304.733  Hydrophilic surface: 190.818
 
 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.