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ENAMINE-ZINC05262016

 MMsINC code: MMs01603330
Type: Neutral
Formula: C18H17F3N3S+
SMILES:   s1c2c(nc1C1CCN(CC1)c1[nH+]cc(cc1)C(F)(F)F)cccc2
InChI:   InChI=1/C18H16F3N3S/c19-18(20,21)13-5-6-16(22-11-13)24-9-7-12(8-10-24)17-23-14-3-1-2-4-15(14)25-17/h1-6,11-12H,7-10H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.415 g/mol  logS: -4.17081  SlogP: 4.8247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566495  Sterimol/B1: 3.13268  Sterimol/B2: 4.04945  Sterimol/B3: 4.23156
  Sterimol/B4: 4.50655  Sterimol/L: 18.8596 
 
 Surface and Volume Properties
  Accessible surface: 589.709  Positive charged surface: 327.949  Negative charged surface: 261.76  Volume: 316.125
  Hydrophobic surface: 414.578  Hydrophilic surface: 175.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs01603331
ENAMINE-ZINC05262016