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


COMGENEX-ZINC00326859

 MMsINC code: MMs01123453
Type: Neutral
Formula: C12H17N3O3S
SMILES:   s1ccnc1NC(=O)CN(CC1OCCC1)C(=O)C
InChI:   InChI=1/C12H17N3O3S/c1-9(16)15(7-10-3-2-5-18-10)8-11(17)14-12-13-4-6-19-12/h4,6,10H,2-3,5,7-8H2,1H3,(H,13,14,17)/t10-/m0/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)=60.2871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.352 g/mol  logS: -1.8273  SlogP: 1.1091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0990371  Sterimol/B1: 2.4972  Sterimol/B2: 2.9371  Sterimol/B3: 3.96748
  Sterimol/B4: 7.28989  Sterimol/L: 15.5357 
 
 Surface and Volume Properties
  Accessible surface: 514.679  Positive charged surface: 352.879  Negative charged surface: 161.8  Volume: 257.875
  Hydrophobic surface: 409.159  Hydrophilic surface: 105.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.