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ENAMINE-ZINC02661004

 MMsINC code: MMs01282172
Type: Neutral
Formula: C24H21FN2O5S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(=O)Nc1cc3OCCOc3cc1)cccc2)c1ccccc1F
InChI:   InChI=1/C24H21FN2O5S/c25-19-7-3-4-8-23(19)33(29,30)27-15-17-6-2-1-5-16(17)13-20(27)24(28)26-18-9-10-21-22(14-18)32-12-11-31-21/h1-10,14,20H,11-13,15H2,(H,26,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.505 g/mol  logS: -5.79122  SlogP: 3.61757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966386  Sterimol/B1: 2.09861  Sterimol/B2: 2.75363  Sterimol/B3: 6.60245
  Sterimol/B4: 8.53865  Sterimol/L: 18.5746 
 
 Surface and Volume Properties
  Accessible surface: 672.036  Positive charged surface: 418.203  Negative charged surface: 253.834  Volume: 403.125
  Hydrophobic surface: 582.368  Hydrophilic surface: 89.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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: 0
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Ions/Tautomers related molecules: no related molecules available.