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ASINEX-ZINC05003133

 MMsINC code: MMs00432599
Type: Neutral
Formula: C20H17N3O5S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C)c1cc(ccc1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C20H17N3O5S/c1-14-6-4-8-16(12-14)22-29(27,28)17-9-5-7-15(13-17)20(24)21-18-10-2-3-11-19(18)23(25)26/h2-13,22H,1H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.438 g/mol  logS: -6.28086  SlogP: 3.95632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17759  Sterimol/B1: 2.49461  Sterimol/B2: 2.58234  Sterimol/B3: 6.67811
  Sterimol/B4: 8.56825  Sterimol/L: 14.7914 
 
 Surface and Volume Properties
  Accessible surface: 635.255  Positive charged surface: 304.104  Negative charged surface: 331.151  Volume: 353.75
  Hydrophobic surface: 460.809  Hydrophilic surface: 174.446
 
 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.