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


NCID-ZINC01657679

 MMsINC code: MMs02295758
Type: Neutral
Formula: C12H11N3O5S
SMILES:   s1cc(NC(=O)C)c(N2C=CC(=O)NC2=O)c1C(OC)=O
InChI:   InChI=1/C12H11N3O5S/c1-6(16)13-7-5-21-10(11(18)20-2)9(7)15-4-3-8(17)14-12(15)19/h3-5H,1-2H3,(H,13,16)(H,14,17,19)

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)=56.6786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.302 g/mol  logS: -2.52877  SlogP: 1.063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970157  Sterimol/B1: 3.51009  Sterimol/B2: 4.07941  Sterimol/B3: 4.77581
  Sterimol/B4: 6.98211  Sterimol/L: 14.1329 
 
 Surface and Volume Properties
  Accessible surface: 498.949  Positive charged surface: 281.244  Negative charged surface: 217.705  Volume: 253.5
  Hydrophobic surface: 322.578  Hydrophilic surface: 176.371
 
 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.