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PUBCHEM-ZINC03644085

 MMsINC code: MMs03032378
Type: Neutral
Formula: C15H17O2PS2
SMILES:   S(C)c1ccc(OP(=S)(OCC)c2ccccc2)cc1
InChI:   InChI=1/C15H17O2PS2/c1-3-16-18(19,14-7-5-4-6-8-14)17-13-9-11-15(20-2)12-10-13/h4-12H,3H2,1-2H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=74.3947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.405 g/mol  logS: -5.73921  SlogP: 4.4588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876486  Sterimol/B1: 3.01902  Sterimol/B2: 3.26335  Sterimol/B3: 4.47353
  Sterimol/B4: 7.77023  Sterimol/L: 15.9813 
 
 Surface and Volume Properties
  Accessible surface: 552.162  Positive charged surface: 290.142  Negative charged surface: 262.02  Volume: 298.875
  Hydrophobic surface: 426.921  Hydrophilic surface: 125.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.