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ENAMINE-ZINC02647263

MMsINC code: MMs01273007

Type: Neutral
Formula: C14H19F3N3S+
SMILES:   S=C(Nc1cc(ccc1)C(F)(F)F)N1CCC[NH+](CC1)C
InChI:   InChI=1/C14H18F3N3S/c1-19-6-3-7-20(9-8-19)13(21)18-12-5-2-4-11(10-12)14(15,16)17/h2,4-5,10H,3,6-9H2,1H3,(H,18,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=61.1039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.387 g/mol  logS: -4.05644  SlogP: 1.9341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146077  Sterimol/B1: 2.21245  Sterimol/B2: 2.8943  Sterimol/B3: 5.33906
  Sterimol/B4: 7.50369  Sterimol/L: 14.3748 
 
 Surface and Volume Properties
  Accessible surface: 529.18  Positive charged surface: 314.645  Negative charged surface: 214.535  Volume: 286.625
  Hydrophobic surface: 330.695  Hydrophilic surface: 198.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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


MMs01273008
ENAMINE-ZINC02647263