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


PUBCHEM-ZINC06646976

 MMsINC code: MMs03834072
Type: Neutral
Formula: C13H18ClN3O4S
SMILES:   Clc1cc(S(=O)(=O)N2CC(CCC2)C(=O)NN)ccc1OC
InChI:   InChI=1/C13H18ClN3O4S/c1-21-12-5-4-10(7-11(12)14)22(19,20)17-6-2-3-9(8-17)13(18)16-15/h4-5,7,9H,2-3,6,8,15H2,1H3,(H,16,18)/t9-/m0/s1

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)=66.7144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.823 g/mol  logS: -2.65046  SlogP: 0.7392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630979  Sterimol/B1: 2.59418  Sterimol/B2: 2.84417  Sterimol/B3: 5.06019
  Sterimol/B4: 6.25801  Sterimol/L: 16.4244 
 
 Surface and Volume Properties
  Accessible surface: 555.27  Positive charged surface: 335.151  Negative charged surface: 220.119  Volume: 292.875
  Hydrophobic surface: 371.384  Hydrophilic surface: 183.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.