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PUBCHEM-ZINC02811342

 MMsINC code: MMs02931559
Type: Neutral
Formula: C13H22NO5PS
SMILES:   S(=O)(=O)(N(C(P(OCC)(OCC)=O)c1ccccc1)C)C
InChI:   InChI=1/C13H22NO5PS/c1-5-18-20(15,19-6-2)13(14(3)21(4,16)17)12-10-8-7-9-11-12/h7-11,13H,5-6H2,1-4H3/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=78.8565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.361 g/mol  logS: -1.79847  SlogP: 1.868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166996  Sterimol/B1: 2.11422  Sterimol/B2: 3.21913  Sterimol/B3: 4.17127
  Sterimol/B4: 8.97597  Sterimol/L: 12.0104 
 
 Surface and Volume Properties
  Accessible surface: 560.197  Positive charged surface: 370.338  Negative charged surface: 189.859  Volume: 301.125
  Hydrophobic surface: 447.029  Hydrophilic surface: 113.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.