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


PUBCHEM-ZINC02462519

 MMsINC code: MMs02888337
Type: Neutral
Formula: C22H21F3N2O2S
SMILES:   S1c2c(N(c3c1cccc3)C(=O)CN1C3CC(O)CC1CC3)cc(cc2)C(F)(F)F
InChI:   InChI=1/C22H21F3N2O2S/c23-22(24,25)13-5-8-20-18(9-13)27(17-3-1-2-4-19(17)30-20)21(29)12-26-14-6-7-15(26)11-16(28)10-14/h1-5,8-9,14-16,28H,6-7,10-12H2/t14-,15+,16+

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)=244.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.482 g/mol  logS: -5.76555  SlogP: 5.1339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863763  Sterimol/B1: 2.95025  Sterimol/B2: 3.34705  Sterimol/B3: 4.8912
  Sterimol/B4: 9.8899  Sterimol/L: 14.8376 
 
 Surface and Volume Properties
  Accessible surface: 619.084  Positive charged surface: 324.723  Negative charged surface: 294.361  Volume: 367.125
  Hydrophobic surface: 435.049  Hydrophilic surface: 184.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02888338
PUBCHEM-ZINC02462519