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


PUBCHEM-ZINC06678248

 MMsINC code: MMs03837571
Type: Neutral
Formula: C19H19ClN2O4S
SMILES:   Clc1ccc(NC(=S)NC(=O)c2cc(OC(CC)C)ccc2)cc1C(O)=O
InChI:   InChI=1/C19H19ClN2O4S/c1-3-11(2)26-14-6-4-5-12(9-14)17(23)22-19(27)21-13-7-8-16(20)15(10-13)18(24)25/h4-11H,3H2,1-2H3,(H,24,25)(H2,21,22,23,27)/t11-/m1/s1

Download   format file 
Drug Similarity  |  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)=145.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.89 g/mol  logS: -6.42862  SlogP: 4.3423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423924  Sterimol/B1: 2.02079  Sterimol/B2: 3.77393  Sterimol/B3: 5.70606
  Sterimol/B4: 5.98866  Sterimol/L: 20.475 
 
 Surface and Volume Properties
  Accessible surface: 660.674  Positive charged surface: 359.144  Negative charged surface: 301.53  Volume: 357.375
  Hydrophobic surface: 424.199  Hydrophilic surface: 236.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03837572
PUBCHEM-ZINC06678248