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ENAMINE-ZINC03320506

MMsINC code: MMs01369959

Type: Neutral
Formula: C24H22FNO4S
SMILES:   S(=O)(=O)(N1CCc2c(cccc2)C1CC(OCc1ccccc1)=O)c1ccc(F)cc1
InChI:   InChI=1/C24H22FNO4S/c25-20-10-12-21(13-11-20)31(28,29)26-15-14-19-8-4-5-9-22(19)23(26)16-24(27)30-17-18-6-2-1-3-7-18/h1-13,23H,14-17H2/t23-/m1/s1

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Potential Energy
Epot(MMFF94)=121.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.507 g/mol  logS: -5.60318  SlogP: 4.60917  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113619  Sterimol/B1: 3.47734  Sterimol/B2: 5.16587  Sterimol/B3: 6.32619
  Sterimol/B4: 6.89883  Sterimol/L: 16.4412 
 
 Surface and Volume Properties
  Accessible surface: 678.526  Positive charged surface: 366.52  Negative charged surface: 312.006  Volume: 392.875
  Hydrophobic surface: 619.975  Hydrophilic surface: 58.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.