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ENAMINE-ZINC05688211

 MMsINC code: MMs01633041
Type: Neutral
Formula: C18H20FN3O5S
SMILES:   S(=O)(=O)(C)c1cc([N+](=O)[O-])c(N(CC(=O)NCc2ccc(F)cc2)CC)cc1
InChI:   InChI=1/C18H20FN3O5S/c1-3-21(12-18(23)20-11-13-4-6-14(19)7-5-13)16-9-8-15(28(2,26)27)10-17(16)22(24)25/h4-10H,3,11-12H2,1-2H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.438 g/mol  logS: -4.80587  SlogP: 2.5465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787737  Sterimol/B1: 2.2324  Sterimol/B2: 2.9785  Sterimol/B3: 5.81081
  Sterimol/B4: 8.06407  Sterimol/L: 19.5319 
 
 Surface and Volume Properties
  Accessible surface: 652.553  Positive charged surface: 336.876  Negative charged surface: 315.677  Volume: 352.125
  Hydrophobic surface: 454.476  Hydrophilic surface: 198.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.