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


CHEMSTAR-ZINC04497999

 MMsINC code: MMs01112031
Type: Neutral
Formula: C14H14BrN3O2S
SMILES:   Brc1ccc(S(=O)(=O)N\N=C(\C)/c2ccc(N)cc2)cc1
InChI:   InChI=1/C14H14BrN3O2S/c1-10(11-2-6-13(16)7-3-11)17-18-21(19,20)14-8-4-12(15)5-9-14/h2-9,18H,16H2,1H3/b17-10+

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)=96.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.255 g/mol  logS: -4.63007  SlogP: 2.7338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874232  Sterimol/B1: 2.17506  Sterimol/B2: 3.46534  Sterimol/B3: 5.01211
  Sterimol/B4: 8.68316  Sterimol/L: 14.3963 
 
 Surface and Volume Properties
  Accessible surface: 554.22  Positive charged surface: 245.829  Negative charged surface: 308.391  Volume: 291.25
  Hydrophobic surface: 405.371  Hydrophilic surface: 148.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.