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


NCID-ZINC01701392

 MMsINC code: MMs02330972
Type: Tautomer
Formula: C10H11BrO2S
SMILES:   Brc1sc(cc1C)/C(/O)=C(\C(=O)C)/C
InChI:   InChI=1/C10H11BrO2S/c1-5-4-8(14-10(5)11)9(13)6(2)7(3)12/h4,13H,1-3H3/b9-6-

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)=46.4865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.166 g/mol  logS: -3.26279  SlogP: 3.69702  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0566172  Sterimol/B1: 2.70058  Sterimol/B2: 3.21614  Sterimol/B3: 3.40601
  Sterimol/B4: 5.1421  Sterimol/L: 12.7916 
 
 Surface and Volume Properties
  Accessible surface: 432.273  Positive charged surface: 184.153  Negative charged surface: 248.12  Volume: 215
  Hydrophobic surface: 362.743  Hydrophilic surface: 69.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   
Parent related molecule:


MMs02330970
NCID-ZINC01701392