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


AURORAFEINCHEMIE-ZINC03228442

 MMsINC code: MMs00455746
Type: Neutral
Formula: C18H17ClN2O4S
SMILES:   Clc1cc(NC(=O)COC(=O)C2N(CCC2)C(=O)c2sccc2)ccc1
InChI:   InChI=1/C18H17ClN2O4S/c19-12-4-1-5-13(10-12)20-16(22)11-25-18(24)14-6-2-8-21(14)17(23)15-7-3-9-26-15/h1,3-5,7,9-10,14H,2,6,8,11H2,(H,20,22)/t14-/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)=105.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.863 g/mol  logS: -4.92296  SlogP: 3.188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229415  Sterimol/B1: 2.50517  Sterimol/B2: 3.75879  Sterimol/B3: 4.14361
  Sterimol/B4: 5.83385  Sterimol/L: 20.5401 
 
 Surface and Volume Properties
  Accessible surface: 640.94  Positive charged surface: 332.791  Negative charged surface: 308.149  Volume: 340.375
  Hydrophobic surface: 540.529  Hydrophilic surface: 100.411
 
 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.