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PUBCHEM-ZINC05837156

 MMsINC code: MMs03408612
Type: Neutral
Formula: C15H16NO4PS
SMILES:   S(P(Oc1ccc([N+](=O)[O-])cc1)(=O)c1ccccc1)CCC
InChI:   InChI=1/C15H16NO4PS/c1-2-12-22-21(19,15-6-4-3-5-7-15)20-14-10-8-13(9-11-14)16(17)18/h3-11H,2,12H2,1H3/t21-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.336 g/mol  logS: -5.30577  SlogP: 3.5652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116261  Sterimol/B1: 2.143  Sterimol/B2: 3.48605  Sterimol/B3: 3.97063
  Sterimol/B4: 9.27057  Sterimol/L: 15.4662 
 
 Surface and Volume Properties
  Accessible surface: 560.885  Positive charged surface: 278.388  Negative charged surface: 282.498  Volume: 299.75
  Hydrophobic surface: 414.482  Hydrophilic surface: 146.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.