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PUBCHEM-ZINC03077264

 MMsINC code: MMs02990441
Type: Neutral
Formula: C16H22NO6PS
SMILES:   S(=O)(=O)(NC1(P(OCC)(OCC)=O)C=CC(=O)c2c1cccc2)CC
InChI:   InChI=1/C16H22NO6PS/c1-4-22-24(19,23-5-2)16(17-25(20,21)6-3)12-11-15(18)13-9-7-8-10-14(13)16/h7-12,17H,4-6H2,1-3H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=78.9529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.393 g/mol  logS: -3.1849  SlogP: 2.0386  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.188263  Sterimol/B1: 2.63213  Sterimol/B2: 4.35123  Sterimol/B3: 5.0871
  Sterimol/B4: 7.99413  Sterimol/L: 13.9564 
 
 Surface and Volume Properties
  Accessible surface: 586.301  Positive charged surface: 360.226  Negative charged surface: 226.075  Volume: 333.625
  Hydrophobic surface: 393.066  Hydrophilic surface: 193.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.