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


IBS-ZINC00536286

 MMsINC code: MMs01749556
Type: Neutral
Formula: C13H10N4O2S
SMILES:   Sc1nnc(n1\N=C\c1cc(O)ccc1)-c1occc1
InChI:   InChI=1/C13H10N4O2S/c18-10-4-1-3-9(7-10)8-14-17-12(15-16-13(17)20)11-5-2-6-19-11/h1-8,18H,(H,16,20)/b14-8+

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)=78.9155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.315 g/mol  logS: -5.39541  SlogP: 2.4146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107621  Sterimol/B1: 2.50359  Sterimol/B2: 4.4841  Sterimol/B3: 5.13073
  Sterimol/B4: 7.06674  Sterimol/L: 13.3512 
 
 Surface and Volume Properties
  Accessible surface: 511.253  Positive charged surface: 245.274  Negative charged surface: 265.98  Volume: 253
  Hydrophobic surface: 343.551  Hydrophilic surface: 167.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   

Ions/Tautomers related molecules: no related molecules available.