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MAYBRIDGE-ZINC04389267

 MMsINC code: MMs02173484
Type: Neutral
Formula: C14H14F3NOS
SMILES:   s1cccc1-c1ccc(cc1)CNCC(O)C(F)(F)F
InChI:   InChI=1/C14H14F3NOS/c15-14(16,17)13(19)9-18-8-10-3-5-11(6-4-10)12-2-1-7-20-12/h1-7,13,18-19H,8-9H2/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.332 g/mol  logS: -4.05476  SlogP: 4.1142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463738  Sterimol/B1: 2.73123  Sterimol/B2: 2.76332  Sterimol/B3: 3.97342
  Sterimol/B4: 4.56313  Sterimol/L: 17.2091 
 
 Surface and Volume Properties
  Accessible surface: 518.85  Positive charged surface: 233.8  Negative charged surface: 285.051  Volume: 260.875
  Hydrophobic surface: 355.113  Hydrophilic surface: 163.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02173485
MAYBRIDGE-ZINC04389267