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KEYORGANICS-ZINC04002798

 MMsINC code: MMs02115480
Type: Neutral
Formula: C11H9ClF3N3S
SMILES:   Clc1cc(cnc1SC(C)c1[nH]ncc1)C(F)(F)F
InChI:   InChI=1/C11H9ClF3N3S/c1-6(9-2-3-17-18-9)19-10-8(12)4-7(5-16-10)11(13,14)15/h2-6H,1H3,(H,17,18)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=50.7336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.727 g/mol  logS: -3.93431  SlogP: 4.7372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689991  Sterimol/B1: 2.35346  Sterimol/B2: 2.45537  Sterimol/B3: 4.69269
  Sterimol/B4: 6.50879  Sterimol/L: 14.8819 
 
 Surface and Volume Properties
  Accessible surface: 478.091  Positive charged surface: 211.825  Negative charged surface: 266.266  Volume: 236.625
  Hydrophobic surface: 275.328  Hydrophilic surface: 202.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.