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NCID-ZINC01648341

 MMsINC code: MMs02288503
Type: Neutral
Formula: C14H14NO4PS
SMILES:   S=P(Oc1ccc([N+](=O)[O-])cc1)(OCC)c1ccccc1
InChI:   InChI=1/C14H14NO4PS/c1-2-18-20(21,14-6-4-3-5-7-14)19-13-10-8-12(9-11-13)15(16)17/h3-11H,2H2,1H3/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=87.5809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.309 g/mol  logS: -5.50804  SlogP: 3.6451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10704  Sterimol/B1: 2.53868  Sterimol/B2: 3.05106  Sterimol/B3: 4.38543
  Sterimol/B4: 8.3008  Sterimol/L: 15.0306 
 
 Surface and Volume Properties
  Accessible surface: 528.902  Positive charged surface: 250.09  Negative charged surface: 278.812  Volume: 282.25
  Hydrophobic surface: 364.13  Hydrophilic surface: 164.772
 
 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.