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


ENAMINE-ZINC03481267

 MMsINC code: MMs01466162
Type: Neutral
Formula: C17H23ClN2O5S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCC2C(OCC(=O)NC(C)(C)C)=O)cc1
InChI:   InChI=1/C17H23ClN2O5S/c1-17(2,3)19-15(21)11-25-16(22)14-5-4-10-20(14)26(23,24)13-8-6-12(18)7-9-13/h6-9,14H,4-5,10-11H2,1-3H3,(H,19,21)/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)=83.4098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.899 g/mol  logS: -4.14748  SlogP: 1.951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705352  Sterimol/B1: 2.48129  Sterimol/B2: 4.68854  Sterimol/B3: 5.57748
  Sterimol/B4: 8.28079  Sterimol/L: 15.6834 
 
 Surface and Volume Properties
  Accessible surface: 635.47  Positive charged surface: 373.262  Negative charged surface: 262.208  Volume: 349.625
  Hydrophobic surface: 482.28  Hydrophilic surface: 153.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.