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KEYORGANICS-ZINC01389929

 MMsINC code: MMs02098891
Type: Neutral
Formula: C12H11F3N2OS
SMILES:   S(CC(O)C(F)(F)F)c1nccn1-c1ccccc1
InChI:   InChI=1/C12H11F3N2OS/c13-12(14,15)10(18)8-19-11-16-6-7-17(11)9-4-2-1-3-5-9/h1-7,10,18H,8H2/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=78.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.293 g/mol  logS: -4.21056  SlogP: 3.3075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718443  Sterimol/B1: 2.41617  Sterimol/B2: 3.18517  Sterimol/B3: 3.29268
  Sterimol/B4: 7.57127  Sterimol/L: 13.9334 
 
 Surface and Volume Properties
  Accessible surface: 480.079  Positive charged surface: 234.899  Negative charged surface: 245.179  Volume: 237.5
  Hydrophobic surface: 285.648  Hydrophilic surface: 194.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02098892
KEYORGANICS-ZINC01389929