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


ASINEX-ZINC03882885

 MMsINC code: MMs00291769
Type: Ionized
Formula: C13H11N2O3S-
SMILES:   S(C(C(=O)[O-])C)C=1NC(=O)C=C(N=1)c1ccccc1
InChI:   InChI=1/C13H12N2O3S/c1-8(12(17)18)19-13-14-10(7-11(16)15-13)9-5-3-2-4-6-9/h2-8H,1H3,(H,17,18)(H,14,15,16)/p-1/t8-/m0/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)=2.11821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.308 g/mol  logS: -4.36464  SlogP: 0.3849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635275  Sterimol/B1: 2.26241  Sterimol/B2: 2.68837  Sterimol/B3: 3.97267
  Sterimol/B4: 7.13614  Sterimol/L: 15.0756 
 
 Surface and Volume Properties
  Accessible surface: 485.142  Positive charged surface: 238.384  Negative charged surface: 246.758  Volume: 243.375
  Hydrophobic surface: 294.02  Hydrophilic surface: 191.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs00291768
ASINEX-ZINC03882885