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


CHEMBLOCK-ZINC04727872

 MMsINC code: MMs00574863
Type: Neutral
Formula: C17H22ClN3O4S
SMILES:   Clc1ccc(S(=O)(=O)N2CCC(NC3CC(=O)N(CC)C3=O)CC2)cc1
InChI:   InChI=1/C17H22ClN3O4S/c1-2-21-16(22)11-15(17(21)23)19-13-7-9-20(10-8-13)26(24,25)14-5-3-12(18)4-6-14/h3-6,13,15,19H,2,7-11H2,1H3/t15-/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)=23.7842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.899 g/mol  logS: -3.16391  SlogP: 1.2301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655633  Sterimol/B1: 3.41253  Sterimol/B2: 3.544  Sterimol/B3: 4.03089
  Sterimol/B4: 5.1077  Sterimol/L: 20.0142 
 
 Surface and Volume Properties
  Accessible surface: 631.632  Positive charged surface: 351.256  Negative charged surface: 280.376  Volume: 345.625
  Hydrophobic surface: 468.217  Hydrophilic surface: 163.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.