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PUBCHEM-ZINC03876380

 MMsINC code: MMs03083314
Type: Neutral
Formula: C18H13ClN4O5S
SMILES:   Clc1ccc(nc1)NS(=O)(=O)c1cc(ccc1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C18H13ClN4O5S/c19-13-8-9-17(20-11-13)22-29(27,28)14-5-3-4-12(10-14)18(24)21-15-6-1-2-7-16(15)23(25)26/h1-11H,(H,20,22)(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.844 g/mol  logS: -5.59435  SlogP: 3.6963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120565  Sterimol/B1: 2.67741  Sterimol/B2: 5.72255  Sterimol/B3: 6.5033
  Sterimol/B4: 6.86869  Sterimol/L: 15.1867 
 
 Surface and Volume Properties
  Accessible surface: 617.878  Positive charged surface: 257.699  Negative charged surface: 360.18  Volume: 348
  Hydrophobic surface: 435.838  Hydrophilic surface: 182.04
 
 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.