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PUBCHEM-ZINC03638763

 MMsINC code: MMs03030549
Type: Neutral
Formula: C11H17O2PS2
SMILES:   S(CC)c1ccc(OP(=S)(OCC)C)cc1
InChI:   InChI=1/C11H17O2PS2/c1-4-12-14(3,15)13-10-6-8-11(9-7-10)16-5-2/h6-9H,4-5H2,1-3H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=42.7349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.361 g/mol  logS: -4.24256  SlogP: 4.1532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392281  Sterimol/B1: 2.52111  Sterimol/B2: 2.82316  Sterimol/B3: 4.21055
  Sterimol/B4: 5.04541  Sterimol/L: 16.9561 
 
 Surface and Volume Properties
  Accessible surface: 502.764  Positive charged surface: 290.231  Negative charged surface: 212.533  Volume: 255.75
  Hydrophobic surface: 334.808  Hydrophilic surface: 167.956
 
 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.