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PUBCHEM-ZINC05862918

 MMsINC code: MMs03422639
Type: Neutral
Formula: C20H18NO5PS
SMILES:   S=P(Oc1ccc(cc1)-c1ccc([N+](=O)[O-])cc1)(Oc1ccccc1)OCC
InChI:   InChI=1/C20H18NO5PS/c1-2-24-27(28,25-19-6-4-3-5-7-19)26-20-14-10-17(11-15-20)16-8-12-18(13-9-16)21(22)23/h3-15H,2H2,1H3/t27-/m0/s1

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Potential Energy
Epot(MMFF94)=136.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.406 g/mol  logS: -8.0672  SlogP: 5.9806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504221  Sterimol/B1: 2.03043  Sterimol/B2: 2.96489  Sterimol/B3: 4.533
  Sterimol/B4: 8.08459  Sterimol/L: 19.374 
 
 Surface and Volume Properties
  Accessible surface: 643.218  Positive charged surface: 296.184  Negative charged surface: 337.129  Volume: 364.5
  Hydrophobic surface: 478.921  Hydrophilic surface: 164.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.