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


OTAVA-ZINC05375666

 MMsINC code: MMs02595413
Type: Neutral
Formula: C15H16N2O3S
SMILES:   S1\C(=N\c2ccccc2)\N(C(=O)C)C(OC(=O)C)=C1CC
InChI:   InChI=1/C15H16N2O3S/c1-4-13-14(20-11(3)19)17(10(2)18)15(21-13)16-12-8-6-5-7-9-12/h5-9H,4H2,1-3H3/b16-15-

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)=80.8973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.37 g/mol  logS: -3.7974  SlogP: 3.4116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683648  Sterimol/B1: 2.35169  Sterimol/B2: 2.3598  Sterimol/B3: 3.96649
  Sterimol/B4: 8.37201  Sterimol/L: 14.9258 
 
 Surface and Volume Properties
  Accessible surface: 529.65  Positive charged surface: 303.229  Negative charged surface: 226.421  Volume: 279
  Hydrophobic surface: 426.863  Hydrophilic surface: 102.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.