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


CHEMBRIDGE-ZINC03001036

 MMsINC code: MMs00749731
Type: Neutral
Formula: C13H15ClN2O3S
SMILES:   Clc1cc(NC(=S)NC(=O)CCCC)ccc1C(O)=O
InChI:   InChI=1/C13H15ClN2O3S/c1-2-3-4-11(17)16-13(20)15-8-5-6-9(12(18)19)10(14)7-8/h5-7H,2-4H2,1H3,(H,18,19)(H2,15,16,17,20)

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)=97.147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.793 g/mol  logS: -4.99372  SlogP: 3.0414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018395  Sterimol/B1: 2.5923  Sterimol/B2: 3.39046  Sterimol/B3: 3.9854
  Sterimol/B4: 4.83985  Sterimol/L: 19.097 
 
 Surface and Volume Properties
  Accessible surface: 545.386  Positive charged surface: 318.31  Negative charged surface: 227.076  Volume: 271.875
  Hydrophobic surface: 321.866  Hydrophilic surface: 223.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00749732
CHEMBRIDGE-ZINC03001036