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


CHEMDIV-ZINC06901411

 MMsINC code: MMs01059277
Type: Neutral
Formula: C20H23N3O3S2
SMILES:   s1cccc1CCNC(=O)Cn1c2c(cc(S(=O)(=O)N3CCCC3)cc2)cc1
InChI:   InChI=1/C20H23N3O3S2/c24-20(21-9-7-17-4-3-13-27-17)15-22-12-8-16-14-18(5-6-19(16)22)28(25,26)23-10-1-2-11-23/h3-6,8,12-14H,1-2,7,9-11,15H2,(H,21,24)

Download   format file 
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)=45.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.554 g/mol  logS: -3.84334  SlogP: 3.11257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489293  Sterimol/B1: 3.69109  Sterimol/B2: 3.81942  Sterimol/B3: 4.63326
  Sterimol/B4: 6.42087  Sterimol/L: 21.1362 
 
 Surface and Volume Properties
  Accessible surface: 700.084  Positive charged surface: 417.022  Negative charged surface: 278.207  Volume: 381.125
  Hydrophobic surface: 585.527  Hydrophilic surface: 114.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.