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


CHEMBRIDGE-ZINC01218539

 MMsINC code: MMs00689877
Type: Neutral
Formula: C20H17BrN2O3S2
SMILES:   Brc1cc(ccc1)\C=C/1\SC(=S)N(CCCC(=O)Nc2ccccc2O)C\1=O
InChI:   InChI=1/C20H17BrN2O3S2/c21-14-6-3-5-13(11-14)12-17-19(26)23(20(27)28-17)10-4-9-18(25)22-15-7-1-2-8-16(15)24/h1-3,5-8,11-12,24H,4,9-10H2,(H,22,25)/b17-12-

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)=100.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.403 g/mol  logS: -7.04651  SlogP: 4.7748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350939  Sterimol/B1: 2.5204  Sterimol/B2: 4.18265  Sterimol/B3: 4.38017
  Sterimol/B4: 7.50759  Sterimol/L: 21.0633 
 
 Surface and Volume Properties
  Accessible surface: 697.218  Positive charged surface: 322.329  Negative charged surface: 374.889  Volume: 386.375
  Hydrophobic surface: 489.319  Hydrophilic surface: 207.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.