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


PUBCHEM-ZINC01115999

 MMsINC code: MMs02772946
Type: Neutral
Formula: C20H24ClN3O4S
SMILES:   Clc1cc(C)c(OCC(=O)NC2CCCCC2)cc1S(=O)(=O)Nc1cccnc1
InChI:   InChI=1/C20H24ClN3O4S/c1-14-10-17(21)19(29(26,27)24-16-8-5-9-22-12-16)11-18(14)28-13-20(25)23-15-6-3-2-4-7-15/h5,8-12,15,24H,2-4,6-7,13H2,1H3,(H,23,25)

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)=68.0142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.948 g/mol  logS: -4.37743  SlogP: 3.67192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100641  Sterimol/B1: 2.41119  Sterimol/B2: 2.94  Sterimol/B3: 6.43472
  Sterimol/B4: 9.37432  Sterimol/L: 17.4848 
 
 Surface and Volume Properties
  Accessible surface: 691.038  Positive charged surface: 443.606  Negative charged surface: 247.432  Volume: 390
  Hydrophobic surface: 555.756  Hydrophilic surface: 135.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.