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PUBCHEM-ZINC05862868

 MMsINC code: MMs03422612
Type: Neutral
Formula: C10H14ClOPS2
SMILES:   ClCP(Sc1ccc(cc1)C)(=S)OCC
InChI:   InChI=1/C10H14ClOPS2/c1-3-12-13(14,8-11)15-10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=33.6179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.78 g/mol  logS: -4.80967  SlogP: 4.62942  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0541414  Sterimol/B1: 3.56363  Sterimol/B2: 3.62062  Sterimol/B3: 3.88368
  Sterimol/B4: 5.09272  Sterimol/L: 15.2871 
 
 Surface and Volume Properties
  Accessible surface: 478.993  Positive charged surface: 240.255  Negative charged surface: 238.739  Volume: 249.25
  Hydrophobic surface: 314.335  Hydrophilic surface: 164.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.