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ASINEX-ZINC04005950

 MMsINC code: MMs00295638
Type: Neutral
Formula: C20H17N3O5S
SMILES:   S(=O)(=O)(NCc1ccccc1)c1cc(ccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C20H17N3O5S/c24-20(22-17-9-11-18(12-10-17)23(25)26)16-7-4-8-19(13-16)29(27,28)21-14-15-5-2-1-3-6-15/h1-13,21H,14H2,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.438 g/mol  logS: -5.75098  SlogP: 3.592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554532  Sterimol/B1: 3.09471  Sterimol/B2: 3.43528  Sterimol/B3: 5.56099
  Sterimol/B4: 8.31127  Sterimol/L: 19.7513 
 
 Surface and Volume Properties
  Accessible surface: 668.458  Positive charged surface: 298.887  Negative charged surface: 369.571  Volume: 355.125
  Hydrophobic surface: 466.447  Hydrophilic surface: 202.011
 
 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.