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


PUBCHEM-ZINC06090767

 MMsINC code: MMs03536742
Type: Neutral
Formula: C13H13N3O3S
SMILES:   s1cccc1\C=C/C(=O)NC=1N(C)C(=O)N(C)C(=O)C=1
InChI:   InChI=1/C13H13N3O3S/c1-15-10(8-12(18)16(2)13(15)19)14-11(17)6-5-9-4-3-7-20-9/h3-8H,1-2H3,(H,14,17)/b6-5-

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)=57.2038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.331 g/mol  logS: -2.80879  SlogP: 1.2427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16364  Sterimol/B1: 2.2373  Sterimol/B2: 3.59681  Sterimol/B3: 5.63556
  Sterimol/B4: 6.50694  Sterimol/L: 13.5428 
 
 Surface and Volume Properties
  Accessible surface: 490.277  Positive charged surface: 301.996  Negative charged surface: 188.281  Volume: 255.375
  Hydrophobic surface: 385.958  Hydrophilic surface: 104.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.