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


ENAMINE-ZINC03512988

 MMsINC code: MMs01484176
Type: Neutral
Formula: C14H15N3O3S
SMILES:   S(CC(=O)C=1C(=O)N(C)C(=O)N(C)C=1N)c1ccccc1
InChI:   InChI=1/C14H15N3O3S/c1-16-12(15)11(13(19)17(2)14(16)20)10(18)8-21-9-6-4-3-5-7-9/h3-7H,8,15H2,1-2H3

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)=32.7275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.358 g/mol  logS: -3.40387  SlogP: 1.0419  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00899493  Sterimol/B1: 2.52911  Sterimol/B2: 2.70627  Sterimol/B3: 3.41982
  Sterimol/B4: 6.08582  Sterimol/L: 16.0869 
 
 Surface and Volume Properties
  Accessible surface: 514.869  Positive charged surface: 337.516  Negative charged surface: 177.352  Volume: 272
  Hydrophobic surface: 350.806  Hydrophilic surface: 164.063
 
 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.