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


PUBCHEM-ZINC03827526

 MMsINC code: MMs03077350
Type: Ionized
Formula: C28H28N3O4S-
SMILES:   S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c1ccc(N2CCC(CC2)c
2ccccc2)cc1
InChI:   InChI=1/C28H29N3O4S/c32-28(33)27(18-22-19-29-26-9-5-4-8-25(22)26)30-36(34,35)24-12-10-23(11-13-24)31-16-14-21(15-17-31)20-6-2-1-3-7-20/h1-13,19,21,27,29-30H,14-18H2,(H,32,33)/p-1/t27-/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)=78.7025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.615 g/mol  logS: -5.78214  SlogP: 3.19137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477298  Sterimol/B1: 3.56928  Sterimol/B2: 3.75142  Sterimol/B3: 4.65717
  Sterimol/B4: 5.86841  Sterimol/L: 22.7863 
 
 Surface and Volume Properties
  Accessible surface: 784.158  Positive charged surface: 452.213  Negative charged surface: 329.146  Volume: 473.75
  Hydrophobic surface: 608.516  Hydrophilic surface: 175.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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: 0
  search links for this molecule:  
   
Parent related molecule:


MMs03077349
PUBCHEM-ZINC03827526