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


ASINEX-ZINC03831243

 MMsINC code: MMs00290296
Type: Neutral
Formula: C19H19N3O5S
SMILES:   S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)c1c(noc1C)-c1ccccc1
InChI:   InChI=1/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/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)=145.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.443 g/mol  logS: -4.77306  SlogP: 1.89532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507946  Sterimol/B1: 2.28422  Sterimol/B2: 3.5449  Sterimol/B3: 3.65804
  Sterimol/B4: 10.2241  Sterimol/L: 15.9919 
 
 Surface and Volume Properties
  Accessible surface: 619.094  Positive charged surface: 286.108  Negative charged surface: 310.247  Volume: 354
  Hydrophobic surface: 374.656  Hydrophilic surface: 244.438
 
 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


MMs00290297
ASINEX-ZINC03831243