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


CHEMDIV-ZINC04660741

 MMsINC code: MMs00940224
Type: Neutral
Formula: C21H25FN2O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C)c1cc(C(=O)NCCc2ccccc2)c(F)cc1
InChI:   InChI=1/C21H25FN2O3S/c1-16-6-5-13-24(15-16)28(26,27)18-9-10-20(22)19(14-18)21(25)23-12-11-17-7-3-2-4-8-17/h2-4,7-10,14,16H,5-6,11-13,15H2,1H3,(H,23,25)/t16-/m1/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)=51.9076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.506 g/mol  logS: -4.52484  SlogP: 3.21877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704538  Sterimol/B1: 2.52822  Sterimol/B2: 3.65694  Sterimol/B3: 6.00337
  Sterimol/B4: 6.71498  Sterimol/L: 18.9132 
 
 Surface and Volume Properties
  Accessible surface: 668.237  Positive charged surface: 404.878  Negative charged surface: 263.359  Volume: 374.5
  Hydrophobic surface: 550.91  Hydrophilic surface: 117.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.