logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NIH-ZINC04104229

 MMsINC code: MMs02532150
Type: Neutral
Formula: C23H31FN2O3S
SMILES:   S(=O)(=O)(N1CCC(O)(CC1)c1cc(ccc1)CN(C(CC)C)C)c1ccc(F)cc1
InChI:   InChI=1/C23H31FN2O3S/c1-4-18(2)25(3)17-19-6-5-7-20(16-19)23(27)12-14-26(15-13-23)30(28,29)22-10-8-21(24)9-11-22/h5-11,16,18,27H,4,12-15,17H2,1-3H3/t18-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=82.9462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.576 g/mol  logS: -4.4388  SlogP: 4.3062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480897  Sterimol/B1: 3.16574  Sterimol/B2: 4.64136  Sterimol/B3: 5.00112
  Sterimol/B4: 5.15089  Sterimol/L: 20.1444 
 
 Surface and Volume Properties
  Accessible surface: 691.838  Positive charged surface: 425.242  Negative charged surface: 266.595  Volume: 413.75
  Hydrophobic surface: 566.626  Hydrophilic surface: 125.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02532151
NIH-ZINC04104229