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ASINEX-ZINC00839681

 MMsINC code: MMs00187534
Type: Neutral
Formula: C19H17N3O6S
SMILES:   S(=O)(=O)(N(CC(=O)NCc1occc1)c1cc([N+](=O)[O-])ccc1)c1ccccc1
InChI:   InChI=1/C19H17N3O6S/c23-19(20-13-17-8-5-11-28-17)14-21(15-6-4-7-16(12-15)22(24)25)29(26,27)18-9-2-1-3-10-18/h1-12H,13-14H2,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.426 g/mol  logS: -5.60457  SlogP: 2.9659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612205  Sterimol/B1: 2.25322  Sterimol/B2: 2.8168  Sterimol/B3: 5.14834
  Sterimol/B4: 10.9471  Sterimol/L: 16.7407 
 
 Surface and Volume Properties
  Accessible surface: 640.186  Positive charged surface: 285.743  Negative charged surface: 354.443  Volume: 356
  Hydrophobic surface: 455.84  Hydrophilic surface: 184.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.