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


ASINEX-ZINC04860864

 MMsINC code: MMs00387564
Type: Neutral
Formula: C17H17N3O2S
SMILES:   S(CC(=O)c1ccc(cc1)C)c1nnc(n1C)-c1ccoc1C
InChI:   InChI=1/C17H17N3O2S/c1-11-4-6-13(7-5-11)15(21)10-23-17-19-18-16(20(17)3)14-8-9-22-12(14)2/h4-9H,10H2,1-3H3

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)=62.7248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.408 g/mol  logS: -6.6714  SlogP: 4.02614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01989  Sterimol/B1: 2.82284  Sterimol/B2: 3.60593  Sterimol/B3: 3.78787
  Sterimol/B4: 5.6433  Sterimol/L: 19.3544 
 
 Surface and Volume Properties
  Accessible surface: 591.185  Positive charged surface: 327.153  Negative charged surface: 264.033  Volume: 311.5
  Hydrophobic surface: 478.345  Hydrophilic surface: 112.84
 
 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.