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CHEMBRIDGE-ZINC04990111

 MMsINC code: MMs00822396
Type: Tautomer
Formula: C12H14F3NS
SMILES:   S1CCN(CC1)Cc1ccccc1C(F)(F)F
InChI:   InChI=1/C12H14F3NS/c13-12(14,15)11-4-2-1-3-10(11)9-16-5-7-17-8-6-16/h1-4H,5-9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.311 g/mol  logS: -3.4536  SlogP: 3.8321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201045  Sterimol/B1: 2.54626  Sterimol/B2: 3.31488  Sterimol/B3: 4.00528
  Sterimol/B4: 6.04514  Sterimol/L: 12.0349 
 
 Surface and Volume Properties
  Accessible surface: 426.184  Positive charged surface: 240.413  Negative charged surface: 185.772  Volume: 226.75
  Hydrophobic surface: 300.003  Hydrophilic surface: 126.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00822395
CHEMBRIDGE-ZINC04990111