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


PUBCHEM-ZINC02855667

 MMsINC code: MMs02940876
Type: Neutral
Formula: C23H31N3O4S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccccc1C(=O)NCCCC)c1ccc(cc1)C(C)C)C
InChI:   InChI=1/C23H31N3O4S/c1-5-6-15-24-23(28)20-9-7-8-10-21(20)25-22(27)16-26(31(4,29)30)19-13-11-18(12-14-19)17(2)3/h7-14,17H,5-6,15-16H2,1-4H3,(H,24,28)(H,25,27)

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)=109.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.584 g/mol  logS: -5.98956  SlogP: 3.7446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601496  Sterimol/B1: 3.73043  Sterimol/B2: 4.22959  Sterimol/B3: 5.95462
  Sterimol/B4: 7.25523  Sterimol/L: 22.4015 
 
 Surface and Volume Properties
  Accessible surface: 762.873  Positive charged surface: 484.785  Negative charged surface: 278.089  Volume: 431.25
  Hydrophobic surface: 581.657  Hydrophilic surface: 181.216
 
 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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.