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


CHEMBRIDGE-ZINC01132862

 MMsINC code: MMs00667659
Type: Tautomer
Formula: C20H17N3O3S2
SMILES:   s1c(nnc1N1C(C(C(=O)c2sccc2)C(=O)C1=O)c1ccccc1)C(C)C
InChI:   InChI=1/C20H17N3O3S2/c1-11(2)18-21-22-20(28-18)23-15(12-7-4-3-5-8-12)14(17(25)19(23)26)16(24)13-9-6-10-27-13/h3-11,14-15H,1-2H3/t14-,15-/m0/s1

Download   format file 
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)=75.6711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.506 g/mol  logS: -5.72551  SlogP: 3.9746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972082  Sterimol/B1: 3.55899  Sterimol/B2: 4.03994  Sterimol/B3: 4.68711
  Sterimol/B4: 7.07229  Sterimol/L: 16.9881 
 
 Surface and Volume Properties
  Accessible surface: 612.647  Positive charged surface: 318.003  Negative charged surface: 294.644  Volume: 359.875
  Hydrophobic surface: 448.992  Hydrophilic surface: 163.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:  
   
Parent related molecule:


MMs00667658
CHEMBRIDGE-ZINC01132862