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ENAMINE-ZINC03202107

 MMsINC code: MMs01304673
Type: Neutral
Formula: C20H22F3N3O4S
SMILES:   S(=O)(=O)(N(C)C)c1cc(ccc1)C(=O)Nc1cc(ccc1N1CCOCC1)C(F)(F)F
InChI:   InChI=1/C20H22F3N3O4S/c1-25(2)31(28,29)16-5-3-4-14(12-16)19(27)24-17-13-15(20(21,22)23)6-7-18(17)26-8-10-30-11-9-26/h3-7,12-13H,8-11H2,1-2H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.473 g/mol  logS: -4.54387  SlogP: 3.3561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871589  Sterimol/B1: 2.4036  Sterimol/B2: 5.51345  Sterimol/B3: 5.53452
  Sterimol/B4: 6.46171  Sterimol/L: 16.1597 
 
 Surface and Volume Properties
  Accessible surface: 686.84  Positive charged surface: 409.139  Negative charged surface: 277.701  Volume: 384.625
  Hydrophobic surface: 473.736  Hydrophilic surface: 213.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.