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ENAMINE-ZINC03526024

 MMsINC code: MMs01491636
Type: Neutral
Formula: C25H22FNO5S
SMILES:   S(=O)(=O)(N1CCc2c(cccc2)C1CC(OCC(=O)c1ccccc1)=O)c1ccc(F)cc1
InChI:   InChI=1/C25H22FNO5S/c26-20-10-12-21(13-11-20)33(30,31)27-15-14-18-6-4-5-9-22(18)23(27)16-25(29)32-17-24(28)19-7-2-1-3-8-19/h1-13,23H,14-17H2/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=94.8369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.517 g/mol  logS: -5.93453  SlogP: 4.02547  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0703602  Sterimol/B1: 3.78553  Sterimol/B2: 4.26509  Sterimol/B3: 4.74829
  Sterimol/B4: 7.29179  Sterimol/L: 18.7119 
 
 Surface and Volume Properties
  Accessible surface: 714.851  Positive charged surface: 378.596  Negative charged surface: 336.255  Volume: 414.125
  Hydrophobic surface: 615.232  Hydrophilic surface: 99.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.