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PUBCHEM-ZINC05651415

 MMsINC code: MMs03337651
Type: Neutral
Formula: C12H27O2PS2
SMILES:   SP(=S)(OC(CC)C)OCCCCCC(C)C
InChI:   InChI=1/C12H27O2PS2/c1-5-12(4)14-15(16,17)13-10-8-6-7-9-11(2)3/h11-12H,5-10H2,1-4H3,(H,16,17)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=12.1155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.452 g/mol  logS: -5.92631  SlogP: 5.1888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04702  Sterimol/B1: 2.40023  Sterimol/B2: 3.71516  Sterimol/B3: 4.43038
  Sterimol/B4: 6.74118  Sterimol/L: 18.2005 
 
 Surface and Volume Properties
  Accessible surface: 587.866  Positive charged surface: 391.159  Negative charged surface: 196.708  Volume: 302.25
  Hydrophobic surface: 411.809  Hydrophilic surface: 176.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.