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MAYBRIDGE-ZINC01028024

 MMsINC code: MMs02148926
Type: Neutral
Formula: C15H12F6N2O2S
SMILES:   S(CC(O)COc1ncc(cc1)C(F)(F)F)c1ncc(cc1)C(F)(F)F
InChI:   InChI=1/C15H12F6N2O2S/c16-14(17,18)9-1-3-12(22-5-9)25-7-11(24)8-26-13-4-2-10(6-23-13)15(19,20)21/h1-6,11,24H,7-8H2/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=65.8509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.327 g/mol  logS: -4.2678  SlogP: 4.6692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148862  Sterimol/B1: 2.56048  Sterimol/B2: 3.40391  Sterimol/B3: 3.69342
  Sterimol/B4: 5.07121  Sterimol/L: 19.6186 
 
 Surface and Volume Properties
  Accessible surface: 603.192  Positive charged surface: 272.37  Negative charged surface: 330.822  Volume: 301.5
  Hydrophobic surface: 294.383  Hydrophilic surface: 308.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.