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


PUBCHEM-ZINC06596134

 MMsINC code: MMs03814249
Type: Neutral
Formula: C18H20BrNO3S
SMILES:   Brc1sc(cc1)C(N1CCCC1C(O)=O)c1ccccc1OCC
InChI:   InChI=1/C18H20BrNO3S/c1-2-23-14-8-4-3-6-12(14)17(15-9-10-16(19)24-15)20-11-5-7-13(20)18(21)22/h3-4,6,8-10,13,17H,2,5,7,11H2,1H3,(H,21,22)/t13-,17+/m1/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)=101.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.332 g/mol  logS: -5.15836  SlogP: 4.6432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.313669  Sterimol/B1: 2.37984  Sterimol/B2: 5.10693  Sterimol/B3: 6.32873
  Sterimol/B4: 8.18086  Sterimol/L: 12.56 
 
 Surface and Volume Properties
  Accessible surface: 593.458  Positive charged surface: 334.055  Negative charged surface: 259.402  Volume: 341.625
  Hydrophobic surface: 506.034  Hydrophilic surface: 87.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.