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PUBCHEM-ZINC05648050

 MMsINC code: MMs03334758
Type: Neutral
Formula: C13H21O4PS2
SMILES:   S(=O)(C)c1ccc(OP(=S)(OCCC)OCCC)cc1
InChI:   InChI=1/C13H21O4PS2/c1-4-10-15-18(19,16-11-5-2)17-12-6-8-13(9-7-12)20(3)14/h6-9H,4-5,10-11H2,1-3H3/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=60.1628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.413 g/mol  logS: -4.16943  SlogP: 3.8805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523841  Sterimol/B1: 3.14342  Sterimol/B2: 3.48798  Sterimol/B3: 3.58873
  Sterimol/B4: 8.00396  Sterimol/L: 17.559 
 
 Surface and Volume Properties
  Accessible surface: 583.272  Positive charged surface: 368.617  Negative charged surface: 214.655  Volume: 304.25
  Hydrophobic surface: 418.239  Hydrophilic surface: 165.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.