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


ASINEX-ZINC04976875

 MMsINC code: MMs00420494
Type: Neutral
Formula: C14H11N3O4S2
SMILES:   S1\C(=C\c2oc(cc2)-c2ccc(S(=O)(=O)N)cc2)\C(=O)NC1=N
InChI:   InChI=1/C14H11N3O4S2/c15-14-17-13(18)12(22-14)7-9-3-6-11(21-9)8-1-4-10(5-2-8)23(16,19)20/h1-7H,(H2,15,17,18)(H2,16,19,20)/b12-7-

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)=3.83803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.391 g/mol  logS: -5.66478  SlogP: 1.73267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170277  Sterimol/B1: 1.44518  Sterimol/B2: 2.69884  Sterimol/B3: 3.26575
  Sterimol/B4: 9.60777  Sterimol/L: 16.2408 
 
 Surface and Volume Properties
  Accessible surface: 546.238  Positive charged surface: 267.67  Negative charged surface: 278.567  Volume: 283.625
  Hydrophobic surface: 240.502  Hydrophilic surface: 305.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00420495
ASINEX-ZINC04976875