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


IBS-ZINC00531759

 MMsINC code: MMs01748017
Type: Neutral
Formula: C13H15ClN4O2S
SMILES:   Clc1ccc(cc1)-c1nnc(SCC(OC(C)C)=O)n1N
InChI:   InChI=1/C13H15ClN4O2S/c1-8(2)20-11(19)7-21-13-17-16-12(18(13)15)9-3-5-10(14)6-4-9/h3-6,8H,7,15H2,1-2H3

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)=66.3765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.808 g/mol  logS: -6.06899  SlogP: 2.356  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0178281  Sterimol/B1: 2.41954  Sterimol/B2: 2.94954  Sterimol/B3: 4.00962
  Sterimol/B4: 4.95389  Sterimol/L: 20.0549 
 
 Surface and Volume Properties
  Accessible surface: 572.408  Positive charged surface: 296.238  Negative charged surface: 276.17  Volume: 286.125
  Hydrophobic surface: 369.132  Hydrophilic surface: 203.276
 
 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.