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ENAMINE-ZINC03166330

 MMsINC code: MMs01292746
Type: Ionized
Formula: C12H16F3N2O2S+
SMILES:   s1cccc1C([NH+]1CCOCC1)CNC(=O)C(F)(F)F
InChI:   InChI=1/C12H15F3N2O2S/c13-12(14,15)11(18)16-8-9(10-2-1-7-20-10)17-3-5-19-6-4-17/h1-2,7,9H,3-6,8H2,(H,16,18)/p+1/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.332 g/mol  logS: -2.58565  SlogP: 0.8982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.331197  Sterimol/B1: 2.27195  Sterimol/B2: 3.543  Sterimol/B3: 4.03587
  Sterimol/B4: 8.41124  Sterimol/L: 11.5962 
 
 Surface and Volume Properties
  Accessible surface: 474.466  Positive charged surface: 282.266  Negative charged surface: 192.2  Volume: 256.875
  Hydrophobic surface: 322.774  Hydrophilic surface: 151.692
 
 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:


MMs01292745
ENAMINE-ZINC03166330