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ENAMINE-ZINC03230397

 MMsINC code: MMs01318678
Type: Neutral
Formula: C24H23FN2O5S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(=O)Nc1cc(OC)c(OC)cc1)cccc2)c1ccc(F)cc1
InChI:   InChI=1/C24H23FN2O5S/c1-31-22-12-9-19(14-23(22)32-2)26-24(28)21-13-16-5-3-4-6-17(16)15-27(21)33(29,30)20-10-7-18(25)8-11-20/h3-12,14,21H,13,15H2,1-2H3,(H,26,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.521 g/mol  logS: -5.64238  SlogP: 3.86357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168845  Sterimol/B1: 3.1254  Sterimol/B2: 5.50367  Sterimol/B3: 6.28824
  Sterimol/B4: 6.58937  Sterimol/L: 17.9065 
 
 Surface and Volume Properties
  Accessible surface: 706.638  Positive charged surface: 449.297  Negative charged surface: 257.341  Volume: 414.375
  Hydrophobic surface: 623.887  Hydrophilic surface: 82.751
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.