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


MAYBRIDGE-ZINC00169547

 MMsINC code: MMs02145728
Type: Neutral
Formula: C13H13N3O5S
SMILES:   s1cccc1CN1C=C(C(=O)NC(OCC)=O)C(=O)NC1=O
InChI:   InChI=1/C13H13N3O5S/c1-2-21-13(20)15-11(18)9-7-16(12(19)14-10(9)17)6-8-4-3-5-22-8/h3-5,7H,2,6H2,1H3,(H,14,17,19)(H,15,18,20)

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)=-10.1426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.329 g/mol  logS: -2.85513  SlogP: 1.2229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571321  Sterimol/B1: 2.82436  Sterimol/B2: 4.55675  Sterimol/B3: 4.72161
  Sterimol/B4: 4.77553  Sterimol/L: 17.1298 
 
 Surface and Volume Properties
  Accessible surface: 538.558  Positive charged surface: 307.5  Negative charged surface: 231.058  Volume: 270.875
  Hydrophobic surface: 313.516  Hydrophilic surface: 225.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.