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


FDA-ZINC03831519

 MMsINC code: MMs01727423
Type: Ionized
Formula: C14H19Cl2N2O6S+
SMILES:   ClC(Cl)C(=O)NC(C(O)c1ccc(S(=O)(=O)C)cc1)COC(=O)C[NH3+]
InChI:   InChI=1/C14H18Cl2N2O6S/c1-25(22,23)9-4-2-8(3-5-9)12(20)10(7-24-11(19)6-17)18-14(21)13(15)16/h2-5,10,12-13,20H,6-7,17H2,1H3,(H,18,21)/p+1/t10-,12-/m0/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)=62.0005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.286 g/mol  logS: -2.95559  SlogP: -0.2875  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.131939  Sterimol/B1: 3.68626  Sterimol/B2: 4.53308  Sterimol/B3: 4.9287
  Sterimol/B4: 5.10634  Sterimol/L: 16.3807 
 
 Surface and Volume Properties
  Accessible surface: 591.409  Positive charged surface: 316.44  Negative charged surface: 274.969  Volume: 338
  Hydrophobic surface: 282.475  Hydrophilic surface: 308.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:  
   
Parent related molecule:


MMs01727422
FDA-ZINC03831519