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


PUBCHEM-ZINC06130152

 MMsINC code: MMs03551047
Type: Neutral
Formula: C29H32N4O4S2
SMILES:   S(CC(=O)N1CCc2c(C1)cccc2)c1nc2cc(S(=O)(=O)N(CC)CC)ccc2n1-c1c
cccc1OC
InChI:   InChI=1/C29H32N4O4S2/c1-4-32(5-2)39(35,36)23-14-15-25-24(18-23)30-29(33(25)26-12-8-9-13-27(26)37-3)38-20-28(34)31-17-16-21-10-6-7-11-22(21)19-31/h6-15,18H,4-5,16-17,19-20H2,1-3H3

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)=118.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 564.731 g/mol  logS: -7.7823  SlogP: 5.00797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857602  Sterimol/B1: 3.09529  Sterimol/B2: 3.44821  Sterimol/B3: 6.37197
  Sterimol/B4: 11.8373  Sterimol/L: 20.3363 
 
 Surface and Volume Properties
  Accessible surface: 885.282  Positive charged surface: 561.822  Negative charged surface: 323.461  Volume: 525.125
  Hydrophobic surface: 713.686  Hydrophilic surface: 171.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.