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


CHEMBRIDGE-ZINC02276852

 MMsINC code: MMs00705890
Type: Neutral
Formula: C22H23BrN2O5S
SMILES:   Brc1ccc(cc1)\C=C(/NC(=O)c1ccccc1OC)\C(=O)NC(CCSC)C(O)=O
InChI:   InChI=1/C22H23BrN2O5S/c1-30-19-6-4-3-5-16(19)20(26)25-18(13-14-7-9-15(23)10-8-14)21(27)24-17(22(28)29)11-12-31-2/h3-10,13,17H,11-12H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)/b18-13+/t17-/m0/s1

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)=133.951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.405 g/mol  logS: -6.37311  SlogP: 3.5511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670513  Sterimol/B1: 3.83686  Sterimol/B2: 3.96182  Sterimol/B3: 4.38805
  Sterimol/B4: 7.2772  Sterimol/L: 17.8058 
 
 Surface and Volume Properties
  Accessible surface: 684.799  Positive charged surface: 386.626  Negative charged surface: 298.173  Volume: 425.25
  Hydrophobic surface: 524.841  Hydrophilic surface: 159.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00705891
CHEMBRIDGE-ZINC02276852