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


PUBCHEM-ZINC00042070

 MMsINC code: MMs02629031
Type: Tautomer
Formula: C15H18N4O2S
SMILES:   s1c(nnc1NC(=O)\C=C(/O)\NCc1ccccc1)CCC
InChI:   InChI=1/C15H18N4O2S/c1-2-6-14-18-19-15(22-14)17-13(21)9-12(20)16-10-11-7-4-3-5-8-11/h3-5,7-9,16,20H,2,6,10H2,1H3,(H,17,19,21)/b12-9-

Download   format file 
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)=40.807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.401 g/mol  logS: -4.00516  SlogP: 2.88467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277352  Sterimol/B1: 3.07848  Sterimol/B2: 3.10723  Sterimol/B3: 3.86745
  Sterimol/B4: 4.09754  Sterimol/L: 21.2722 
 
 Surface and Volume Properties
  Accessible surface: 598.846  Positive charged surface: 363.852  Negative charged surface: 234.994  Volume: 297.875
  Hydrophobic surface: 432.503  Hydrophilic surface: 166.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:  
   
Parent related molecule:


MMs02629028
PUBCHEM-ZINC00042070