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


CHEMBRIDGE-ZINC02998221

 MMsINC code: MMs00748755
Type: Neutral
Formula: C15H11BrN2O3S
SMILES:   Brc1ccc(cc1)C(=O)NC(=S)Nc1ccccc1C(O)=O
InChI:   InChI=1/C15H11BrN2O3S/c16-10-7-5-9(6-8-10)13(19)18-15(22)17-12-4-2-1-3-11(12)14(20)21/h1-8H,(H,20,21)(H2,17,18,19,22)

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)=126.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.234 g/mol  logS: -5.87815  SlogP: 3.2741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190887  Sterimol/B1: 2.57604  Sterimol/B2: 3.1796  Sterimol/B3: 3.37445
  Sterimol/B4: 6.28279  Sterimol/L: 17.6852 
 
 Surface and Volume Properties
  Accessible surface: 548.407  Positive charged surface: 236.086  Negative charged surface: 312.321  Volume: 291.25
  Hydrophobic surface: 366.674  Hydrophilic surface: 181.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00748756
CHEMBRIDGE-ZINC02998221