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


NCID-ZINC01633444

 MMsINC code: MMs02277693
Type: Neutral
Formula: C16H13N3O3S
SMILES:   s1nc(c2c1cccc2)C(=O)NNC(=O)c1ccc(OC)cc1
InChI:   InChI=1/C16H13N3O3S/c1-22-11-8-6-10(7-9-11)15(20)17-18-16(21)14-12-4-2-3-5-13(12)23-19-14/h2-9H,1H3,(H,17,20)(H,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)=95.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.364 g/mol  logS: -4.33483  SlogP: 2.3797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00184362  Sterimol/B1: 2.37487  Sterimol/B2: 2.37523  Sterimol/B3: 2.69423
  Sterimol/B4: 6.47472  Sterimol/L: 18.8394 
 
 Surface and Volume Properties
  Accessible surface: 559.241  Positive charged surface: 345.055  Negative charged surface: 208.364  Volume: 288.75
  Hydrophobic surface: 436.316  Hydrophilic surface: 122.925
 
 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.