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PUBCHEM-ZINC05650895

 MMsINC code: MMs03337194
Type: Neutral
Formula: C11H16NO4PS
SMILES:   S=P(Oc1cccc([N+](=O)[O-])c1C)(OCC)CC
InChI:   InChI=1/C11H16NO4PS/c1-4-15-17(18,5-2)16-11-8-6-7-10(9(11)3)12(13)14/h6-8H,4-5H2,1-3H3/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=66.55 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.292 g/mol  logS: -4.17186  SlogP: 3.64792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605214  Sterimol/B1: 2.54326  Sterimol/B2: 2.77606  Sterimol/B3: 4.33748
  Sterimol/B4: 6.50018  Sterimol/L: 14.6463 
 
 Surface and Volume Properties
  Accessible surface: 484.442  Positive charged surface: 246.176  Negative charged surface: 238.266  Volume: 254.375
  Hydrophobic surface: 313.238  Hydrophilic surface: 171.204
 
 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.