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PUBCHEM-ZINC03642731

 MMsINC code: MMs03031946
Type: Neutral
Formula: C17H21O2PS2
SMILES:   S(P(=S)(OCC)OCC)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H21O2PS2/c1-3-18-20(21,19-4-2)22-17(15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14,17H,3-4H2,1-2H3

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Potential Energy
Epot(MMFF94)=64.3932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.459 g/mol  logS: -6.15868  SlogP: 5.9022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.410125  Sterimol/B1: 2.6056  Sterimol/B2: 2.97965  Sterimol/B3: 7.70194
  Sterimol/B4: 8.40153  Sterimol/L: 14.4262 
 
 Surface and Volume Properties
  Accessible surface: 592.95  Positive charged surface: 347.323  Negative charged surface: 245.628  Volume: 335.875
  Hydrophobic surface: 479.319  Hydrophilic surface: 113.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.