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


ENAMINE-ZINC05938278

 MMsINC code: MMs01647311
Type: Neutral
Formula: C21H27N3O4S
SMILES:   S(=O)(=O)(N1CC(CC(C1)C)C)c1ccc(NC(=O)c2cccnc2OCC)cc1
InChI:   InChI=1/C21H27N3O4S/c1-4-28-21-19(6-5-11-22-21)20(25)23-17-7-9-18(10-8-17)29(26,27)24-13-15(2)12-16(3)14-24/h5-11,15-16H,4,12-14H2,1-3H3,(H,23,25)/t15-,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)=75.7039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.53 g/mol  logS: -3.85683  SlogP: 3.3992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496556  Sterimol/B1: 2.11341  Sterimol/B2: 3.91935  Sterimol/B3: 4.92651
  Sterimol/B4: 8.4175  Sterimol/L: 19.1903 
 
 Surface and Volume Properties
  Accessible surface: 712.043  Positive charged surface: 482.506  Negative charged surface: 229.537  Volume: 393.25
  Hydrophobic surface: 543.619  Hydrophilic surface: 168.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.