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


AURORAFEINCHEMIE-ZINC04090034

 MMsINC code: MMs00468491
Type: Neutral
Formula: C13H17ClN2O3S
SMILES:   Clc1cc(NC(=O)NC(CCSC)C(O)=O)ccc1C
InChI:   InChI=1/C13H17ClN2O3S/c1-8-3-4-9(7-10(8)14)15-13(19)16-11(12(17)18)5-6-20-2/h3-4,7,11H,5-6H2,1-2H3,(H,17,18)(H2,15,16,19)/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)=37.2331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.809 g/mol  logS: -3.51244  SlogP: 2.97622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415029  Sterimol/B1: 2.43009  Sterimol/B2: 3.69287  Sterimol/B3: 4.53555
  Sterimol/B4: 6.36981  Sterimol/L: 16.386 
 
 Surface and Volume Properties
  Accessible surface: 568.681  Positive charged surface: 309.098  Negative charged surface: 259.583  Volume: 281.5
  Hydrophobic surface: 390.796  Hydrophilic surface: 177.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00468492
AURORAFEINCHEMIE-ZINC04090034