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


PUBCHEM-ZINC00414953

 MMsINC code: MMs02679066
Type: Neutral
Formula: C12H12ClN3OS
SMILES:   Clc1ccc(NC(=O)c2nc(sc2C)NC)cc1
InChI:   InChI=1/C12H12ClN3OS/c1-7-10(16-12(14-2)18-7)11(17)15-9-5-3-8(13)4-6-9/h3-6H,1-2H3,(H,14,16)(H,15,17)

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)=47.5404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.767 g/mol  logS: -3.8233  SlogP: 3.39892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319427  Sterimol/B1: 2.12941  Sterimol/B2: 2.33692  Sterimol/B3: 3.13876
  Sterimol/B4: 7.97981  Sterimol/L: 15.2701 
 
 Surface and Volume Properties
  Accessible surface: 497.03  Positive charged surface: 277.357  Negative charged surface: 219.673  Volume: 248.375
  Hydrophobic surface: 427.341  Hydrophilic surface: 69.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.