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


CHEMDIV-ZINC02465309

 MMsINC code: MMs00877999
Type: Neutral
Formula: C19H27N3O2S
SMILES:   S(=O)(=O)(NCCCN1CC(CC(C1)C)C)c1c2ncccc2ccc1
InChI:   InChI=1/C19H27N3O2S/c1-15-12-16(2)14-22(13-15)11-5-10-21-25(23,24)18-8-3-6-17-7-4-9-20-19(17)18/h3-4,6-9,15-16,21H,5,10-14H2,1-2H3/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)=34.8471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.51 g/mol  logS: -3.06875  SlogP: 2.8811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930308  Sterimol/B1: 2.38457  Sterimol/B2: 2.5842  Sterimol/B3: 6.55178
  Sterimol/B4: 7.71728  Sterimol/L: 16.7206 
 
 Surface and Volume Properties
  Accessible surface: 622.387  Positive charged surface: 416.731  Negative charged surface: 199.578  Volume: 351.875
  Hydrophobic surface: 491.392  Hydrophilic surface: 130.995
 
 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


MMs00878000
CHEMDIV-ZINC02465309