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


ASINEX-ZINC00778515

 MMsINC code: MMs00158128
Type: Neutral
Formula: C15H13N3OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)c2ccccc2)n1C
InChI:   InChI=1/C15H13N3OS2/c1-18-14(13-8-5-9-20-13)16-17-15(18)21-10-12(19)11-6-3-2-4-7-11/h2-9H,10H2,1H3

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)=59.6507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.421 g/mol  logS: -5.90799  SlogP: 3.8778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00492753  Sterimol/B1: 2.12693  Sterimol/B2: 2.28773  Sterimol/B3: 2.63165
  Sterimol/B4: 6.5679  Sterimol/L: 18.669 
 
 Surface and Volume Properties
  Accessible surface: 541.504  Positive charged surface: 278.331  Negative charged surface: 263.173  Volume: 285.875
  Hydrophobic surface: 438.244  Hydrophilic surface: 103.26
 
 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.