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


CHEMBLOCK-ZINC00128804

 MMsINC code: MMs00500781
Type: Neutral
Formula: C12H10N4O2S
SMILES:   S=C1NC(=NN1)CCN1C(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C12H10N4O2S/c17-10-7-3-1-2-4-8(7)11(18)16(10)6-5-9-13-12(19)15-14-9/h1-4H,5-6H2,(H2,13,14,15,19)

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)=33.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.304 g/mol  logS: -3.62667  SlogP: 0.4639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510248  Sterimol/B1: 3.22322  Sterimol/B2: 3.23235  Sterimol/B3: 3.3062
  Sterimol/B4: 4.68928  Sterimol/L: 16.6599 
 
 Surface and Volume Properties
  Accessible surface: 480.65  Positive charged surface: 242.326  Negative charged surface: 238.324  Volume: 234.125
  Hydrophobic surface: 231.336  Hydrophilic surface: 249.314
 
 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.