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


ENAMINE-ZINC03405854

 MMsINC code: MMs01422705
Type: Neutral
Formula: C17H15ClN2O4S
SMILES:   Clc1ccc(SCC(OCC(=O)Nc2ccc(cc2)C(=O)N)=O)cc1
InChI:   InChI=1/C17H15ClN2O4S/c18-12-3-7-14(8-4-12)25-10-16(22)24-9-15(21)20-13-5-1-11(2-6-13)17(19)23/h1-8H,9-10H2,(H2,19,23)(H,20,21)

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)=85.9358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.836 g/mol  logS: -5.79729  SlogP: 2.7129  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00939783  Sterimol/B1: 2.19541  Sterimol/B2: 3.28284  Sterimol/B3: 3.33849
  Sterimol/B4: 5.58502  Sterimol/L: 22.2346 
 
 Surface and Volume Properties
  Accessible surface: 644.324  Positive charged surface: 322.424  Negative charged surface: 321.9  Volume: 325
  Hydrophobic surface: 417.734  Hydrophilic surface: 226.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.