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


PUBCHEM-ZINC04605700

 MMsINC code: MMs03140816
Type: Neutral
Formula: C16H26N4O3S
SMILES:   s1ccnc1NC(=O)CN(C(=O)CC(C)C)CCN1CCOCC1
InChI:   InChI=1/C16H26N4O3S/c1-13(2)11-15(22)20(5-4-19-6-8-23-9-7-19)12-14(21)18-16-17-3-10-24-16/h3,10,13H,4-9,11-12H2,1-2H3,(H,17,18,21)

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)=85.8202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.475 g/mol  logS: -2.55386  SlogP: 1.2885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117167  Sterimol/B1: 2.54554  Sterimol/B2: 3.17396  Sterimol/B3: 5.01442
  Sterimol/B4: 9.84943  Sterimol/L: 15.9619 
 
 Surface and Volume Properties
  Accessible surface: 631.696  Positive charged surface: 473.239  Negative charged surface: 158.458  Volume: 339.375
  Hydrophobic surface: 492.55  Hydrophilic surface: 139.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03140817
PUBCHEM-ZINC04605700