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


PUBCHEM-ZINC00321949

 MMsINC code: MMs02653603
Type: Neutral
Formula: C13H20ClN3O2S
SMILES:   ClCC(=O)N(Cc1scc(n1)C(=O)NC(C)C)C(C)C
InChI:   InChI=1/C13H20ClN3O2S/c1-8(2)15-13(19)10-7-20-11(16-10)6-17(9(3)4)12(18)5-14/h7-9H,5-6H2,1-4H3,(H,15,19)

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)=52.8387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.841 g/mol  logS: -2.49964  SlogP: 2.5235  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0939552  Sterimol/B1: 2.24105  Sterimol/B2: 5.04886  Sterimol/B3: 5.54562
  Sterimol/B4: 5.73128  Sterimol/L: 14.871 
 
 Surface and Volume Properties
  Accessible surface: 554.931  Positive charged surface: 319.034  Negative charged surface: 235.897  Volume: 293.5
  Hydrophobic surface: 335.103  Hydrophilic surface: 219.828
 
 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.