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


IBS-ZINC05084945

 MMsINC code: MMs01921557
Type: Ionized
Formula: C15H12N3O3S-
SMILES:   S(\C(=C\c1ccc(OCC#C)cc1)\C(=O)[O-])c1[nH]nc(n1)C
InChI:   InChI=1/C15H13N3O3S/c1-3-8-21-12-6-4-11(5-7-12)9-13(14(19)20)22-15-16-10(2)17-18-15/h1,4-7,9H,8H2,2H3,(H,19,20)(H,16,17,18)/p-1/b13-9-

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)=41.0834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.345 g/mol  logS: -5.1634  SlogP: 1.00823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210966  Sterimol/B1: 2.15784  Sterimol/B2: 2.55773  Sterimol/B3: 3.89372
  Sterimol/B4: 9.36197  Sterimol/L: 16.4131 
 
 Surface and Volume Properties
  Accessible surface: 561.269  Positive charged surface: 254.59  Negative charged surface: 306.679  Volume: 284.875
  Hydrophobic surface: 383.462  Hydrophilic surface: 177.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  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:  
   
Parent related molecule:


MMs01921556
IBS-ZINC05084945