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


CHEMDIV-ZINC04928010

 MMsINC code: MMs00968933
Type: Neutral
Formula: C15H16N4OS
SMILES:   S(C(CC)C)C=1NC(=O)c2c(n(nc2)-c2ccccc2)N=1
InChI:   InChI=1/C15H16N4OS/c1-3-10(2)21-15-17-13-12(14(20)18-15)9-16-19(13)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3,(H,17,18,20)/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)=55.6317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.386 g/mol  logS: -4.56065  SlogP: 3.1349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102588  Sterimol/B1: 2.29657  Sterimol/B2: 4.93985  Sterimol/B3: 5.06282
  Sterimol/B4: 7.62935  Sterimol/L: 12.951 
 
 Surface and Volume Properties
  Accessible surface: 509.324  Positive charged surface: 293.574  Negative charged surface: 215.75  Volume: 280.625
  Hydrophobic surface: 350.994  Hydrophilic surface: 158.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.