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


PUBCHEM-ZINC06796856

 MMsINC code: MMs03863939
Type: Neutral
Formula: C14H15N3O2S
SMILES:   S(CC(=O)Nc1ccc(O)cc1)c1nc(cc(n1)C)C
InChI:   InChI=1/C14H15N3O2S/c1-9-7-10(2)16-14(15-9)20-8-13(19)17-11-3-5-12(18)6-4-11/h3-7,18H,8H2,1-2H3,(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)=51.8295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.359 g/mol  logS: -4.17214  SlogP: 2.52984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138498  Sterimol/B1: 1.98151  Sterimol/B2: 2.26513  Sterimol/B3: 3.06017
  Sterimol/B4: 6.89021  Sterimol/L: 17.998 
 
 Surface and Volume Properties
  Accessible surface: 548.155  Positive charged surface: 333.653  Negative charged surface: 214.502  Volume: 269.875
  Hydrophobic surface: 392.319  Hydrophilic surface: 155.836
 
 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.