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


PUBCHEM-ZINC00325491

 MMsINC code: MMs02654718
Type: Neutral
Formula: C16H25N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C1CCCCC1)C(CC)C
InChI:   InChI=1/C16H25N3O2S/c1-3-12(2)19(15(21)13-7-5-4-6-8-13)11-14(20)18-16-17-9-10-22-16/h9-10,12-13H,3-8,11H2,1-2H3,(H,17,18,20)/t12-/m1/s1

Download   format file 
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)=64.6342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.461 g/mol  logS: -3.83563  SlogP: 3.289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190762  Sterimol/B1: 2.16039  Sterimol/B2: 2.34604  Sterimol/B3: 5.28858
  Sterimol/B4: 9.43012  Sterimol/L: 14.1182 
 
 Surface and Volume Properties
  Accessible surface: 558.009  Positive charged surface: 395.532  Negative charged surface: 162.477  Volume: 315.25
  Hydrophobic surface: 452.677  Hydrophilic surface: 105.332
 
 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.