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


CHEMBRIDGE-ZINC02845814

 MMsINC code: MMs00725790
Type: Neutral
Formula: C13H16ClNO4S
SMILES:   Clc1ccc(NC(=O)CSCCO)cc1C(OCC)=O
InChI:   InChI=1/C13H16ClNO4S/c1-2-19-13(18)10-7-9(3-4-11(10)14)15-12(17)8-20-6-5-16/h3-4,7,16H,2,5-6,8H2,1H3,(H,15,17)

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)=76.2948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.793 g/mol  logS: -3.81954  SlogP: 2.1807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222644  Sterimol/B1: 2.41464  Sterimol/B2: 2.64692  Sterimol/B3: 3.26102
  Sterimol/B4: 9.7414  Sterimol/L: 16.7161 
 
 Surface and Volume Properties
  Accessible surface: 574.676  Positive charged surface: 363.9  Negative charged surface: 210.777  Volume: 278.625
  Hydrophobic surface: 393.366  Hydrophilic surface: 181.31
 
 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.