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


ENAMINE-ZINC06560676

 MMsINC code: MMs01674471
Type: Neutral
Formula: C18H13N3O3S
SMILES:   s1cccc1C(=O)NC1=Cc2c(OC1=O)n(nc2C)-c1ccccc1
InChI:   InChI=1/C18H13N3O3S/c1-11-13-10-14(19-16(22)15-8-5-9-25-15)18(23)24-17(13)21(20-11)12-6-3-2-4-7-12/h2-10H,1H3,(H,19,22)

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)=123.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.386 g/mol  logS: -5.36225  SlogP: 2.93212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353452  Sterimol/B1: 1.99567  Sterimol/B2: 3.24896  Sterimol/B3: 3.30679
  Sterimol/B4: 8.66967  Sterimol/L: 18.067 
 
 Surface and Volume Properties
  Accessible surface: 586.217  Positive charged surface: 273.29  Negative charged surface: 312.926  Volume: 311.5
  Hydrophobic surface: 488.219  Hydrophilic surface: 97.998
 
 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.