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ENAMINE-ZINC02647838

 MMsINC code: MMs01273381
Type: Neutral
Formula: C11H12F3N2S+
SMILES:   Sc1[nH+]c2c(n1CCC)cc(cc2)C(F)(F)F
InChI:   InChI=1/C11H11F3N2S/c1-2-5-16-9-6-7(11(12,13)14)3-4-8(9)15-10(16)17/h3-4,6H,2,5H2,1H3,(H,15,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.5377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.291 g/mol  logS: -4.87945  SlogP: 3.7508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697645  Sterimol/B1: 2.47397  Sterimol/B2: 2.701  Sterimol/B3: 3.26717
  Sterimol/B4: 6.97751  Sterimol/L: 12.1454 
 
 Surface and Volume Properties
  Accessible surface: 445.312  Positive charged surface: 223.635  Negative charged surface: 221.677  Volume: 220.5
  Hydrophobic surface: 220.986  Hydrophilic surface: 224.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs01273382
ENAMINE-ZINC02647838