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


CHEMDIV-ZINC06901373

 MMsINC code: MMs01059256
Type: Neutral
Formula: C19H25N3O4S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc2c(n(cc2)CC(=O)NCC2OCCC2)cc1
InChI:   InChI=1/C19H25N3O4S/c23-19(20-13-16-4-3-11-26-16)14-21-10-7-15-12-17(5-6-18(15)21)27(24,25)22-8-1-2-9-22/h5-7,10,12,16H,1-4,8-9,11,13-14H2,(H,20,23)/t16-/m1/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)=48.7226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.492 g/mol  logS: -2.90232  SlogP: 1.9874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454309  Sterimol/B1: 3.06464  Sterimol/B2: 4.01521  Sterimol/B3: 4.23349
  Sterimol/B4: 6.46899  Sterimol/L: 20.5382 
 
 Surface and Volume Properties
  Accessible surface: 668.964  Positive charged surface: 465.125  Negative charged surface: 198.31  Volume: 363
  Hydrophobic surface: 547.462  Hydrophilic surface: 121.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.