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PUBCHEM-ZINC05650919

 MMsINC code: MMs03337212
Type: Neutral
Formula: C11H17O3PS2
SMILES:   S(=O)(C)c1ccc(OP(=S)(OCC)CC)cc1
InChI:   InChI=1/C11H17O3PS2/c1-4-13-15(16,5-2)14-10-6-8-11(9-7-10)17(3)12/h6-9H,4-5H2,1-3H3/t15-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=52.4506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.36 g/mol  logS: -3.51133  SlogP: 3.1687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477601  Sterimol/B1: 2.24656  Sterimol/B2: 2.55372  Sterimol/B3: 4.40503
  Sterimol/B4: 6.25948  Sterimol/L: 16.2679 
 
 Surface and Volume Properties
  Accessible surface: 507.903  Positive charged surface: 301.285  Negative charged surface: 206.619  Volume: 262.625
  Hydrophobic surface: 349.368  Hydrophilic surface: 158.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.