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ENAMINE-ZINC07002093

 MMsINC code: MMs01718234
Type: Ionized
Formula: C17H19F2N2O2S+
SMILES:   s1cccc1C([NH+]1CCOCC1)CNC(=O)c1cc(F)cc(F)c1
InChI:   InChI=1/C17H18F2N2O2S/c18-13-8-12(9-14(19)10-13)17(22)20-11-15(16-2-1-7-24-16)21-3-5-23-6-4-21/h1-2,7-10,15H,3-6,11H2,(H,20,22)/p+1/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.413 g/mol  logS: -3.86052  SlogP: 1.508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183106  Sterimol/B1: 2.35973  Sterimol/B2: 3.56548  Sterimol/B3: 4.81698
  Sterimol/B4: 9.45037  Sterimol/L: 13.1005 
 
 Surface and Volume Properties
  Accessible surface: 551.627  Positive charged surface: 347.966  Negative charged surface: 203.66  Volume: 316.125
  Hydrophobic surface: 506.906  Hydrophilic surface: 44.721
 
 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:


MMs01718233
ENAMINE-ZINC07002093