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


AURORAFEINCHEMIE-ZINC03446283

 MMsINC code: MMs00456335
Type: Neutral
Formula: C17H17ClN2O3S
SMILES:   Clc1cc(NC(=O)C2N(CCC2)C(=O)c2sccc2)c(OC)cc1
InChI:   InChI=1/C17H17ClN2O3S/c1-23-14-7-6-11(18)10-12(14)19-16(21)13-4-2-8-20(13)17(22)15-5-3-9-24-15/h3,5-7,9-10,13H,2,4,8H2,1H3,(H,19,21)/t13-/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)=118.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.853 g/mol  logS: -4.56517  SlogP: 3.6534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116587  Sterimol/B1: 2.34391  Sterimol/B2: 4.65295  Sterimol/B3: 5.71197
  Sterimol/B4: 7.57065  Sterimol/L: 16.0174 
 
 Surface and Volume Properties
  Accessible surface: 595.432  Positive charged surface: 339.085  Negative charged surface: 256.347  Volume: 318.375
  Hydrophobic surface: 542.415  Hydrophilic surface: 53.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.