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ASINEX-ZINC01363185

 MMsINC code: MMs00247465
Type: Neutral
Formula: C20H20N4O5S
SMILES:   S(=O)(=O)(N1CC(CCC1)c1onc(n1)-c1ccc(cc1)C)c1ccc([N+](=O)[O-]
)cc1
InChI:   InChI=1/C20H20N4O5S/c1-14-4-6-15(7-5-14)19-21-20(29-22-19)16-3-2-12-23(13-16)30(27,28)18-10-8-17(9-11-18)24(25)26/h4-11,16H,2-3,12-13H2,1H3/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.469 g/mol  logS: -6.61775  SlogP: 3.52152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479245  Sterimol/B1: 3.78649  Sterimol/B2: 4.24028  Sterimol/B3: 4.83344
  Sterimol/B4: 7.13879  Sterimol/L: 20.9619 
 
 Surface and Volume Properties
  Accessible surface: 681.573  Positive charged surface: 341.01  Negative charged surface: 340.563  Volume: 373.125
  Hydrophobic surface: 501  Hydrophilic surface: 180.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.