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PUBCHEM-ZINC03076394

MMsINC code: MMs02990286

Type: Neutral
Formula: C14H18NO6PS
SMILES:   S(=O)(=O)(NC1(P(OC)(OC)=O)C=CC(=O)c2c1cccc2)CC
InChI:   InChI=1/C14H18NO6PS/c1-4-23(18,19)15-14(22(17,20-2)21-3)10-9-13(16)11-7-5-6-8-12(11)14/h5-10,15H,4H2,1-3H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=75.4179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.339 g/mol  logS: -2.53048  SlogP: 1.2584  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.285548  Sterimol/B1: 3.4716  Sterimol/B2: 4.54969  Sterimol/B3: 4.72072
  Sterimol/B4: 8.28913  Sterimol/L: 12.4325 
 
 Surface and Volume Properties
  Accessible surface: 534.094  Positive charged surface: 344.647  Negative charged surface: 189.447  Volume: 300.875
  Hydrophobic surface: 390.581  Hydrophilic surface: 143.513
 
 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.