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


MAYBRIDGE-ZINC01040603

 MMsINC code: MMs02153829
Type: Neutral
Formula: C17H12ClN5S
SMILES:   Clc1ccc(-n2nc(cc2N)-c2nc(sc2)-c2cccnc2)cc1
InChI:   InChI=1/C17H12ClN5S/c18-12-3-5-13(6-4-12)23-16(19)8-14(22-23)15-10-24-17(21-15)11-2-1-7-20-9-11/h1-10H,19H2

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)=106.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.837 g/mol  logS: -4.96635  SlogP: 4.2934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00803108  Sterimol/B1: 2.63093  Sterimol/B2: 2.70218  Sterimol/B3: 4.28632
  Sterimol/B4: 5.09626  Sterimol/L: 19.8584 
 
 Surface and Volume Properties
  Accessible surface: 586.162  Positive charged surface: 289.687  Negative charged surface: 296.475  Volume: 312.75
  Hydrophobic surface: 487.316  Hydrophilic surface: 98.846
 
 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.