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


CHEMDIV-ZINC06818084

 MMsINC code: MMs01041614
Type: Neutral
Formula: C15H11N5O3S
SMILES:   S1c2n(N=C1NC(=O)c1occc1)c(nn2)-c1cc(OC)ccc1
InChI:   InChI=1/C15H11N5O3S/c1-22-10-5-2-4-9(8-10)12-17-18-15-20(12)19-14(24-15)16-13(21)11-6-3-7-23-11/h2-8H,1H3,(H,16,19,21)

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)=77.6179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.351 g/mol  logS: -6.1317  SlogP: 2.2015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00472186  Sterimol/B1: 2.22174  Sterimol/B2: 2.90252  Sterimol/B3: 3.71652
  Sterimol/B4: 6.45702  Sterimol/L: 19.6963 
 
 Surface and Volume Properties
  Accessible surface: 569.219  Positive charged surface: 304.243  Negative charged surface: 264.976  Volume: 286.875
  Hydrophobic surface: 417.284  Hydrophilic surface: 151.935
 
 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.