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ENAMINE-ZINC05020706

 MMsINC code: MMs01576455
Type: Neutral
Formula: C22H24FNO3S
SMILES:   s1cccc1/C(=C/c1ccc(F)cc1)/C(OCC(=O)N1C(CCCC1C)C)=O
InChI:   InChI=1/C22H24FNO3S/c1-15-5-3-6-16(2)24(15)21(25)14-27-22(26)19(20-7-4-12-28-20)13-17-8-10-18(23)11-9-17/h4,7-13,15-16H,3,5-6,14H2,1-2H3/b19-13+/t15-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=127.357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.502 g/mol  logS: -5.62672  SlogP: 4.7605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398261  Sterimol/B1: 2.49547  Sterimol/B2: 2.75311  Sterimol/B3: 4.89467
  Sterimol/B4: 7.07471  Sterimol/L: 18.6933 
 
 Surface and Volume Properties
  Accessible surface: 656.162  Positive charged surface: 385.436  Negative charged surface: 270.726  Volume: 376.125
  Hydrophobic surface: 568.128  Hydrophilic surface: 88.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.