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


CHEMBRIDGE-ZINC02908852

 MMsINC code: MMs00740540
Type: Neutral
Formula: C13H19N3O2S
SMILES:   s1ccnc1NC(=O)C(=O)NC1CCCCCCC1
InChI:   InChI=1/C13H19N3O2S/c17-11(12(18)16-13-14-8-9-19-13)15-10-6-4-2-1-3-5-7-10/h8-10H,1-7H2,(H,15,17)(H,14,16,18)

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)=95.1804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.38 g/mol  logS: -3.73249  SlogP: 2.3107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679366  Sterimol/B1: 3.29831  Sterimol/B2: 3.58273  Sterimol/B3: 3.81546
  Sterimol/B4: 4.6126  Sterimol/L: 16.2696 
 
 Surface and Volume Properties
  Accessible surface: 507.406  Positive charged surface: 328.674  Negative charged surface: 178.732  Volume: 262.375
  Hydrophobic surface: 393.006  Hydrophilic surface: 114.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.