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


PUBCHEM-ZINC01143931

 MMsINC code: MMs02778435
Type: Neutral
Formula: C23H31N3O4S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccccc1C(=O)NCC(C)C)c1ccc(cc1)C(C)C)C
InChI:   InChI=1/C23H31N3O4S/c1-16(2)14-24-23(28)20-8-6-7-9-21(20)25-22(27)15-26(31(5,29)30)19-12-10-18(11-13-19)17(3)4/h6-13,16-17H,14-15H2,1-5H3,(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)=113.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.584 g/mol  logS: -5.67611  SlogP: 3.6005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670836  Sterimol/B1: 4.53245  Sterimol/B2: 5.03498  Sterimol/B3: 5.08624
  Sterimol/B4: 6.31761  Sterimol/L: 21.3436 
 
 Surface and Volume Properties
  Accessible surface: 751.441  Positive charged surface: 471.822  Negative charged surface: 279.619  Volume: 429.875
  Hydrophobic surface: 559.15  Hydrophilic surface: 192.291
 
 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.