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NCID-ZINC05328659

 MMsINC code: MMs02451653
Type: Neutral
Formula: C20H23O6PS2
SMILES:   S(P(=S)(Oc1ccccc1)Oc1ccccc1)C(CC(OCC)=O)C(OCC)=O
InChI:   InChI=1/C20H23O6PS2/c1-3-23-19(21)15-18(20(22)24-4-2)29-27(28,25-16-11-7-5-8-12-16)26-17-13-9-6-10-14-17/h5-14,18H,3-4,15H2,1-2H3/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=85.0445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.504 g/mol  logS: -6.7253  SlogP: 4.987  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.368397  Sterimol/B1: 3.13992  Sterimol/B2: 5.34761  Sterimol/B3: 7.21994
  Sterimol/B4: 7.83916  Sterimol/L: 15.7074 
 
 Surface and Volume Properties
  Accessible surface: 716.201  Positive charged surface: 444.366  Negative charged surface: 271.834  Volume: 407.25
  Hydrophobic surface: 579.484  Hydrophilic surface: 136.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.