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


PUBCHEM-ZINC04561448

 MMsINC code: MMs03134310
Type: Neutral
Formula: C16H25N3O3S
SMILES:   s1ccnc1NC(=O)CN(C(=O)CCC1CCCC1)CCOC
InChI:   InChI=1/C16H25N3O3S/c1-22-10-9-19(12-14(20)18-16-17-8-11-23-16)15(21)7-6-13-4-2-3-5-13/h8,11,13H,2-7,9-10,12H2,1H3,(H,17,18,20)

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)=66.9427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.46 g/mol  logS: -3.95075  SlogP: 2.527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519464  Sterimol/B1: 2.15029  Sterimol/B2: 3.06316  Sterimol/B3: 3.56469
  Sterimol/B4: 8.81279  Sterimol/L: 17.9504 
 
 Surface and Volume Properties
  Accessible surface: 609.622  Positive charged surface: 466.129  Negative charged surface: 143.493  Volume: 328.625
  Hydrophobic surface: 513.668  Hydrophilic surface: 95.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.