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


ENAMINE-ZINC02652593

 MMsINC code: MMs01276416
Type: Neutral
Formula: C21H24N2O5S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(OCC(=O)Nc1ccc(cc1)C)=O)cccc2)CC
InChI:   InChI=1/C21H24N2O5S/c1-3-29(26,27)23-13-17-7-5-4-6-16(17)12-19(23)21(25)28-14-20(24)22-18-10-8-15(2)9-11-18/h4-11,19H,3,12-14H2,1-2H3,(H,22,24)/t19-/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)=97.4617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.498 g/mol  logS: -4.63208  SlogP: 2.51969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653499  Sterimol/B1: 2.40137  Sterimol/B2: 2.98278  Sterimol/B3: 5.07055
  Sterimol/B4: 7.11374  Sterimol/L: 20.3141 
 
 Surface and Volume Properties
  Accessible surface: 665.675  Positive charged surface: 397.284  Negative charged surface: 268.391  Volume: 378.875
  Hydrophobic surface: 542.37  Hydrophilic surface: 123.305
 
 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: no related molecules available.