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


CHEMDIV-ZINC02721153

 MMsINC code: MMs00886160
Type: Neutral
Formula: C28H29N3O3S2
SMILES:   S(CCNC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1c2c([nH]c1-c1ccccc1)
cccc2
InChI:   InChI=1/C28H29N3O3S2/c32-28(22-13-15-23(16-14-22)36(33,34)31-18-7-2-8-19-31)29-17-20-35-27-24-11-5-6-12-25(24)30-26(27)21-9-3-1-4-10-21/h1,3-6,9-16,30H,2,7-8,17-20H2,(H,29,32)

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)=81.5593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 519.69 g/mol  logS: -7.69954  SlogP: 5.5316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852557  Sterimol/B1: 2.50042  Sterimol/B2: 4.84633  Sterimol/B3: 5.29274
  Sterimol/B4: 11.0247  Sterimol/L: 20.6987 
 
 Surface and Volume Properties
  Accessible surface: 836.841  Positive charged surface: 497.194  Negative charged surface: 335.291  Volume: 485.875
  Hydrophobic surface: 697.313  Hydrophilic surface: 139.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.