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


ASINEX-ZINC01236356

 MMsINC code: MMs00233690
Type: Neutral
Formula: C14H13NO3S2
SMILES:   S1\C(=C\c2ccccc2)\C(=O)N(C(CC)C(O)=O)C1=S
InChI:   InChI=1/C14H13NO3S2/c1-2-10(13(17)18)15-12(16)11(20-14(15)19)8-9-6-4-3-5-7-9/h3-8,10H,2H2,1H3,(H,17,18)/b11-8-/t10-/m1/s1

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)=89.4673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.394 g/mol  logS: -4.76277  SlogP: 2.751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101655  Sterimol/B1: 2.22533  Sterimol/B2: 2.70052  Sterimol/B3: 4.89997
  Sterimol/B4: 6.27795  Sterimol/L: 14.7883 
 
 Surface and Volume Properties
  Accessible surface: 502.821  Positive charged surface: 236.638  Negative charged surface: 266.183  Volume: 267
  Hydrophobic surface: 291.13  Hydrophilic surface: 211.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00233691
ASINEX-ZINC01236356