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


ASINEX-ZINC00974520

 MMsINC code: MMs00226968
Type: Neutral
Formula: C14H8BrNO3S
SMILES:   Brc1cc(ccc1)-c1oc(cc1)\C=C/1\SC(=O)NC\1=O
InChI:   InChI=1/C14H8BrNO3S/c15-9-3-1-2-8(6-9)11-5-4-10(19-11)7-12-13(17)16-14(18)20-12/h1-7H,(H,16,17,18)/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)=40.4834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.192 g/mol  logS: -6.3278  SlogP: 4.033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00312985  Sterimol/B1: 2.40718  Sterimol/B2: 2.45128  Sterimol/B3: 2.55457
  Sterimol/B4: 7.43837  Sterimol/L: 15.9391 
 
 Surface and Volume Properties
  Accessible surface: 504.703  Positive charged surface: 197.363  Negative charged surface: 307.34  Volume: 263.75
  Hydrophobic surface: 345.937  Hydrophilic surface: 158.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.