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


CHEMDIV-ZINC04959243

 MMsINC code: MMs00973732
Type: Neutral
Formula: C17H28N4O3S
SMILES:   s1cccc1C(N1CCOCC1)C(NC(=O)C(=O)NCCN(C)C)C
InChI:   InChI=1/C17H28N4O3S/c1-13(19-17(23)16(22)18-6-7-20(2)3)15(14-5-4-12-25-14)21-8-10-24-11-9-21/h4-5,12-13,15H,6-11H2,1-3H3,(H,18,22)(H,19,23)/t13-,15-/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)=134.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.502 g/mol  logS: -1.92472  SlogP: 0.3994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685709  Sterimol/B1: 2.10272  Sterimol/B2: 2.81624  Sterimol/B3: 5.09966
  Sterimol/B4: 8.2915  Sterimol/L: 18.6033 
 
 Surface and Volume Properties
  Accessible surface: 647.538  Positive charged surface: 484.088  Negative charged surface: 163.45  Volume: 353.875
  Hydrophobic surface: 527.804  Hydrophilic surface: 119.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00973733
CHEMDIV-ZINC04959243