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ENAMINE-ZINC03217215

 MMsINC code: MMs01310888
Type: Ionized
Formula: C20H24F2N3O4S+
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(=O)NCCC[NH+]1CCOCC1)c1cc(F)c(F)cc1
InChI:   InChI=1/C20H23F2N3O4S/c21-18-6-5-17(14-19(18)22)30(27,28)24-16-4-1-3-15(13-16)20(26)23-7-2-8-25-9-11-29-12-10-25/h1,3-6,13-14,24H,2,7-12H2,(H,23,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.491 g/mol  logS: -4.14956  SlogP: 0.8006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649617  Sterimol/B1: 2.53403  Sterimol/B2: 2.56191  Sterimol/B3: 5.67792
  Sterimol/B4: 8.46097  Sterimol/L: 18.9292 
 
 Surface and Volume Properties
  Accessible surface: 704.755  Positive charged surface: 444.377  Negative charged surface: 260.378  Volume: 389
  Hydrophobic surface: 538.918  Hydrophilic surface: 165.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01310887
ENAMINE-ZINC03217215