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


CHEMBLOCK-ZINC04694590

 MMsINC code: MMs00570310
Type: Neutral
Formula: C13H14N4O3S2
SMILES:   s1c(nnc1SCC(=O)NCc1cc(ccc1)C(OC)=O)N
InChI:   InChI=1/C13H14N4O3S2/c1-20-11(19)9-4-2-3-8(5-9)6-15-10(18)7-21-13-17-16-12(14)22-13/h2-5H,6-7H2,1H3,(H2,14,16)(H,15,18)

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)=42.4089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.412 g/mol  logS: -4.98931  SlogP: 1.5818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447497  Sterimol/B1: 2.37488  Sterimol/B2: 3.50144  Sterimol/B3: 4.06657
  Sterimol/B4: 7.10198  Sterimol/L: 19.8942 
 
 Surface and Volume Properties
  Accessible surface: 596.203  Positive charged surface: 352.632  Negative charged surface: 243.572  Volume: 289.375
  Hydrophobic surface: 335.282  Hydrophilic surface: 260.921
 
 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.