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


ASINEX-ZINC01330168

 MMsINC code: MMs00237071
Type: Neutral
Formula: C14H15N3O2S
SMILES:   S(CC(=O)NC1CC1)c1oc(nn1)-c1ccc(cc1)C
InChI:   InChI=1/C14H15N3O2S/c1-9-2-4-10(5-3-9)13-16-17-14(19-13)20-8-12(18)15-11-6-7-11/h2-5,11H,6-8H2,1H3,(H,15,18)

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)=52.5546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.359 g/mol  logS: -6.17392  SlogP: 2.41572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00994495  Sterimol/B1: 2.71789  Sterimol/B2: 2.92509  Sterimol/B3: 3.58918
  Sterimol/B4: 3.72525  Sterimol/L: 19.7266 
 
 Surface and Volume Properties
  Accessible surface: 558.296  Positive charged surface: 314.519  Negative charged surface: 243.776  Volume: 270.5
  Hydrophobic surface: 359.049  Hydrophilic surface: 199.247
 
 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.