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


CHEMDIV-ZINC05108165

 MMsINC code: MMs00989619
Type: Neutral
Formula: C17H14N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3)CC(=O)NCc2ccccc2)cc1
InChI:   InChI=1/C17H14N4O2S/c22-16(18-9-12-4-2-1-3-5-12)10-21-17(23)14-8-15-13(6-7-24-15)20(14)11-19-21/h1-8,11H,9-10H2,(H,18,22)

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)=73.4929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.391 g/mol  logS: -3.96399  SlogP: 2.5328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278282  Sterimol/B1: 3.24072  Sterimol/B2: 3.32736  Sterimol/B3: 3.95473
  Sterimol/B4: 4.3748  Sterimol/L: 19.7359 
 
 Surface and Volume Properties
  Accessible surface: 584.191  Positive charged surface: 307.535  Negative charged surface: 276.657  Volume: 303.125
  Hydrophobic surface: 452.395  Hydrophilic surface: 131.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.