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


CHEMBRIDGE-ZINC04750339

 MMsINC code: MMs00783810
Type: Neutral
Formula: C15H14N4O3S
SMILES:   s1c(nnc1NC(=O)c1c(noc1C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C15H14N4O3S/c1-8-12(9(2)22-19-8)13(20)16-15-18-17-14(23-15)10-4-6-11(21-3)7-5-10/h4-7H,1-3H3,(H,16,18,20)

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)=80.4107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.368 g/mol  logS: -5.30225  SlogP: 3.07084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487429  Sterimol/B1: 2.04642  Sterimol/B2: 3.15778  Sterimol/B3: 4.13617
  Sterimol/B4: 7.19745  Sterimol/L: 18.9647 
 
 Surface and Volume Properties
  Accessible surface: 575.86  Positive charged surface: 313.245  Negative charged surface: 262.615  Volume: 292.625
  Hydrophobic surface: 449.697  Hydrophilic surface: 126.163
 
 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: no related molecules available.