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


ASINEX-ZINC00342821

 MMsINC code: MMs00121389
Type: Neutral
Formula: C16H15N3O3S
SMILES:   S(=O)(=O)(N\N=C\1/c2cc(ccc2NC/1=O)C)Cc1ccccc1
InChI:   InChI=1/C16H15N3O3S/c1-11-7-8-14-13(9-11)15(16(20)17-14)18-19-23(21,22)10-12-5-3-2-4-6-12/h2-9,19H,10H2,1H3,(H,17,18,20)

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)=98.8455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.38 g/mol  logS: -4.58033  SlogP: 2.03722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268278  Sterimol/B1: 1.969  Sterimol/B2: 2.85382  Sterimol/B3: 4.01552
  Sterimol/B4: 8.40743  Sterimol/L: 16.8494 
 
 Surface and Volume Properties
  Accessible surface: 569.531  Positive charged surface: 311.387  Negative charged surface: 258.144  Volume: 291.25
  Hydrophobic surface: 409.21  Hydrophilic surface: 160.321
 
 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.