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


IBS-ZINC01272616

 MMsINC code: MMs01765408
Type: Neutral
Formula: C14H10BrN3O2S
SMILES:   Brc1cc2[nH]c(SCc3ccc(cc3)C(O)=O)nc2nc1
InChI:   InChI=1/C14H10BrN3O2S/c15-10-5-11-12(16-6-10)18-14(17-11)21-7-8-1-3-9(4-2-8)13(19)20/h1-6H,7H2,(H,19,20)(H,16,17,18)

Download   format file 
Drug Similarity  |  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)=43.6396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.223 g/mol  logS: -6.23433  SlogP: 3.9773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433499  Sterimol/B1: 2.31475  Sterimol/B2: 2.98799  Sterimol/B3: 3.83437
  Sterimol/B4: 4.45045  Sterimol/L: 19.6445 
 
 Surface and Volume Properties
  Accessible surface: 550.338  Positive charged surface: 266.194  Negative charged surface: 284.144  Volume: 279.625
  Hydrophobic surface: 338.923  Hydrophilic surface: 211.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs01765409
IBS-ZINC01272616