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


IBS-ZINC01475340

 MMsINC code: MMs01770583
Type: Neutral
Formula: C17H17N5O3S
SMILES:   Sc1nnc(n1\N=C\c1cc(OC)c(OC)cc1OC)-c1cccnc1
InChI:   InChI=1/C17H17N5O3S/c1-23-13-8-15(25-3)14(24-2)7-12(13)10-19-22-16(20-21-17(22)26)11-5-4-6-18-9-11/h4-10H,1-3H3,(H,21,26)/b19-10+

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)=150.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.421 g/mol  logS: -5.08291  SlogP: 2.5368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267875  Sterimol/B1: 2.07659  Sterimol/B2: 3.90678  Sterimol/B3: 7.91618
  Sterimol/B4: 8.20287  Sterimol/L: 15.0879 
 
 Surface and Volume Properties
  Accessible surface: 624.398  Positive charged surface: 439.531  Negative charged surface: 184.868  Volume: 335.5
  Hydrophobic surface: 480.76  Hydrophilic surface: 143.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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.