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ENAMINE-ZINC05020708

 MMsINC code: MMs01576457
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-/m1/s1

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Potential Energy
Epot(MMFF94)=123.493 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: 0.0422183  Sterimol/B1: 2.93699  Sterimol/B2: 3.81849  Sterimol/B3: 3.83899
  Sterimol/B4: 6.80084  Sterimol/L: 18.7691 
 
 Surface and Volume Properties
  Accessible surface: 653.194  Positive charged surface: 384.701  Negative charged surface: 268.493  Volume: 380.875
  Hydrophobic surface: 564.151  Hydrophilic surface: 89.043
 
 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.