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ASINEX-ZINC00678182

 MMsINC code: MMs00148480
Type: Neutral
Formula: C20H18N4O5S
SMILES:   S(=O)(=O)(N(CC(=O)NCc1cccnc1)c1cc([N+](=O)[O-])ccc1)c1ccccc1
InChI:   InChI=1/C20H18N4O5S/c25-20(22-14-16-6-5-11-21-13-16)15-23(17-7-4-8-18(12-17)24(26)27)30(28,29)19-9-2-1-3-10-19/h1-13H,14-15H2,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.453 g/mol  logS: -4.59486  SlogP: 2.7679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056873  Sterimol/B1: 2.097  Sterimol/B2: 2.76083  Sterimol/B3: 5.17805
  Sterimol/B4: 11.0848  Sterimol/L: 17.3835 
 
 Surface and Volume Properties
  Accessible surface: 655.429  Positive charged surface: 338.794  Negative charged surface: 316.635  Volume: 369.125
  Hydrophobic surface: 472.298  Hydrophilic surface: 183.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.