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


IFLAB-ZINC04568926

MMsINC code: MMs02059556

Type: Neutral
Formula: C21H25N3O4S
SMILES:   S(=O)(=O)(N1CCCC1CNC(=O)C(=O)NCc1ccc(cc1)C)c1ccccc1
InChI:   InChI=1/C21H25N3O4S/c1-16-9-11-17(12-10-16)14-22-20(25)21(26)23-15-18-6-5-13-24(18)29(27,28)19-7-3-2-4-8-19/h2-4,7-12,18H,5-6,13-15H2,1H3,(H,22,25)(H,23,26)/t18-/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)=68.5622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.514 g/mol  logS: -4.43778  SlogP: 1.84712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495683  Sterimol/B1: 3.37551  Sterimol/B2: 4.82636  Sterimol/B3: 4.94295
  Sterimol/B4: 6.84029  Sterimol/L: 19.1684 
 
 Surface and Volume Properties
  Accessible surface: 702.272  Positive charged surface: 424.206  Negative charged surface: 278.067  Volume: 387.5
  Hydrophobic surface: 548.916  Hydrophilic surface: 153.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.