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KEYORGANICS-ZINC02980417

 MMsINC code: MMs02111215
Type: Neutral
Formula: C12H18FNO2S2
SMILES:   S(=O)(=O)(NCCSC(C)(C)C)c1ccc(F)cc1
InChI:   InChI=1/C12H18FNO2S2/c1-12(2,3)17-9-8-14-18(15,16)11-6-4-10(13)5-7-11/h4-7,14H,8-9H2,1-3H3

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Potential Energy
Epot(MMFF94)=25.2668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.411 g/mol  logS: -3.49135  SlogP: 2.6357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897065  Sterimol/B1: 2.06575  Sterimol/B2: 3.7144  Sterimol/B3: 5.28045
  Sterimol/B4: 5.3517  Sterimol/L: 14.7772 
 
 Surface and Volume Properties
  Accessible surface: 513.545  Positive charged surface: 275.338  Negative charged surface: 238.207  Volume: 262.375
  Hydrophobic surface: 350.506  Hydrophilic surface: 163.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.