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PUBCHEM-ZINC05781617

 MMsINC code: MMs03383592
Type: Neutral
Formula: C11H16ClOPS2
SMILES:   ClCP(Sc1ccc(cc1)C)(=S)OC(C)C
InChI:   InChI=1/C11H16ClOPS2/c1-9(2)13-14(15,8-12)16-11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=36.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.807 g/mol  logS: -5.13688  SlogP: 5.01792  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0488204  Sterimol/B1: 2.71236  Sterimol/B2: 3.92814  Sterimol/B3: 4.66621
  Sterimol/B4: 4.8223  Sterimol/L: 14.8653 
 
 Surface and Volume Properties
  Accessible surface: 498.445  Positive charged surface: 244.332  Negative charged surface: 254.113  Volume: 266.875
  Hydrophobic surface: 323.023  Hydrophilic surface: 175.422
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.