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


FDA-ZINC03830690

 MMsINC code: MMs01726614
Type: Neutral
Formula: C19H17Cl2N3O5S
SMILES:   Clc1cccc(Cl)c1-c1noc(C)c1C(=O)NC1C2SC(C)(C)C(N2C1=O)C(O)=O
InChI:   InChI=1/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14-,17-/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)=184.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.333 g/mol  logS: -6.24164  SlogP: 3.20212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209694  Sterimol/B1: 2.53877  Sterimol/B2: 4.45169  Sterimol/B3: 4.97016
  Sterimol/B4: 8.23735  Sterimol/L: 14.4637 
 
 Surface and Volume Properties
  Accessible surface: 608.756  Positive charged surface: 245.546  Negative charged surface: 326.516  Volume: 377.125
  Hydrophobic surface: 412.151  Hydrophilic surface: 196.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01726615
FDA-ZINC03830690