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ASINEX-ZINC03832689

 MMsINC code: MMs00290343
Type: Neutral
Formula: C19H15N3O5S
SMILES:   S(=O)(=O)(Nc1ccccc1)c1cc(ccc1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C19H15N3O5S/c23-19(20-17-11-4-5-12-18(17)22(24)25)14-7-6-10-16(13-14)28(26,27)21-15-8-2-1-3-9-15/h1-13,21H,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.411 g/mol  logS: -5.80694  SlogP: 3.6479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889182  Sterimol/B1: 3.23666  Sterimol/B2: 3.31868  Sterimol/B3: 5.36186
  Sterimol/B4: 7.32795  Sterimol/L: 17.1686 
 
 Surface and Volume Properties
  Accessible surface: 609.168  Positive charged surface: 280.523  Negative charged surface: 328.645  Volume: 335.5
  Hydrophobic surface: 429.954  Hydrophilic surface: 179.214
 
 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.