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ENAMINE-ZINC03216226

 MMsINC code: MMs01310183
Type: Neutral
Formula: C23H21F2N3O4S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(=O)Nc1ccccc1N1CCOCC1)c1cc(F)c(F)cc1
InChI:   InChI=1/C23H21F2N3O4S/c24-19-9-8-18(15-20(19)25)33(30,31)27-17-5-3-4-16(14-17)23(29)26-21-6-1-2-7-22(21)28-10-12-32-13-11-28/h1-9,14-15,27H,10-13H2,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.5 g/mol  logS: -5.82556  SlogP: 3.8545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163094  Sterimol/B1: 2.51238  Sterimol/B2: 4.07811  Sterimol/B3: 6.16525
  Sterimol/B4: 8.4961  Sterimol/L: 15.8965 
 
 Surface and Volume Properties
  Accessible surface: 700.325  Positive charged surface: 395.276  Negative charged surface: 305.049  Volume: 406.625
  Hydrophobic surface: 568.377  Hydrophilic surface: 131.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.