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


PUBCHEM-ZINC06225714

 MMsINC code: MMs03620741
Type: Neutral
Formula: C14H16ClNO5S2
SMILES:   Clc1ccc(SCC(OCC(=O)NC2CCS(=O)(=O)C2)=O)cc1
InChI:   InChI=1/C14H16ClNO5S2/c15-10-1-3-12(4-2-10)22-8-14(18)21-7-13(17)16-11-5-6-23(19,20)9-11/h1-4,11H,5-9H2,(H,16,17)/t11-/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)=55.3331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.869 g/mol  logS: -4.18309  SlogP: 1.2786  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0199276  Sterimol/B1: 2.95218  Sterimol/B2: 3.3555  Sterimol/B3: 3.54986
  Sterimol/B4: 5.54679  Sterimol/L: 20.6003 
 
 Surface and Volume Properties
  Accessible surface: 617.127  Positive charged surface: 305.111  Negative charged surface: 312.016  Volume: 309.25
  Hydrophobic surface: 417.696  Hydrophilic surface: 199.431
 
 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.