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


IBS-ZINC02256542

 MMsINC code: MMs01816528
Type: Neutral
Formula: C13H13N3O4S2
SMILES:   s1c(NC=C2C(=O)NC(=S)NC2=O)c(cc1C)C(OCC)=O
InChI:   InChI=1/C13H13N3O4S2/c1-3-20-12(19)7-4-6(2)22-11(7)14-5-8-9(17)15-13(21)16-10(8)18/h4-5,14H,3H2,1-2H3,(H2,15,16,17,18,21)

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)=7.39962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.396 g/mol  logS: -4.64137  SlogP: 1.05992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103606  Sterimol/B1: 2.44056  Sterimol/B2: 2.51281  Sterimol/B3: 2.56394
  Sterimol/B4: 9.40195  Sterimol/L: 16.1106 
 
 Surface and Volume Properties
  Accessible surface: 571.148  Positive charged surface: 301.903  Negative charged surface: 269.245  Volume: 283.25
  Hydrophobic surface: 301.575  Hydrophilic surface: 269.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.