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KEYORGANICS-ZINC04092806

 MMsINC code: MMs02122639
Type: Ionized
Formula: C14H19F3N3O2S+
SMILES:   s1cccc1C(NC(=O)C(F)(F)F)CC(=O)N1CC[NH+](CC1)C
InChI:   InChI=1/C14H18F3N3O2S/c1-19-4-6-20(7-5-19)12(21)9-10(11-3-2-8-23-11)18-13(22)14(15,16)17/h2-3,8,10H,4-7,9H2,1H3,(H,18,22)/p+1/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.385 g/mol  logS: -2.39151  SlogP: 0.7301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773406  Sterimol/B1: 3.3673  Sterimol/B2: 3.87852  Sterimol/B3: 4.46464
  Sterimol/B4: 6.62127  Sterimol/L: 14.8581 
 
 Surface and Volume Properties
  Accessible surface: 574.246  Positive charged surface: 332.891  Negative charged surface: 241.355  Volume: 302.375
  Hydrophobic surface: 359.44  Hydrophilic surface: 214.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02122638
KEYORGANICS-ZINC04092806