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


IFLAB-ZINC04496041

 MMsINC code: MMs02054103
Type: Neutral
Formula: C15H13N3O2S
SMILES:   s1cccc1CNC(=O)C1=CN=C2N(C=C(C=C2)C)C1=O
InChI:   InChI=1/C15H13N3O2S/c1-10-4-5-13-16-8-12(15(20)18(13)9-10)14(19)17-7-11-3-2-6-21-11/h2-6,8-9H,7H2,1H3,(H,17,19)

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)=39.3651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.354 g/mol  logS: -3.26152  SlogP: 2.2289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289961  Sterimol/B1: 2.02072  Sterimol/B2: 3.28393  Sterimol/B3: 3.93827
  Sterimol/B4: 8.014  Sterimol/L: 14.9078 
 
 Surface and Volume Properties
  Accessible surface: 527.265  Positive charged surface: 286.859  Negative charged surface: 240.406  Volume: 269.5
  Hydrophobic surface: 431.934  Hydrophilic surface: 95.331
 
 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.