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


CHEMDIV-ZINC05983525

 MMsINC code: MMs00997776
Type: Neutral
Formula: C20H25N3O3S
SMILES:   S(=O)(=O)(NCC1CCC(CC1)C(=O)NCc1ncccc1)c1ccccc1
InChI:   InChI=1/C20H25N3O3S/c24-20(22-15-18-6-4-5-13-21-18)17-11-9-16(10-12-17)14-23-27(25,26)19-7-2-1-3-8-19/h1-8,13,16-17,23H,9-12,14-15H2,(H,22,24)/t16-,17+

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)=44.8659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.504 g/mol  logS: -2.84684  SlogP: 2.7491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112552  Sterimol/B1: 2.41781  Sterimol/B2: 3.20933  Sterimol/B3: 5.47679
  Sterimol/B4: 9.51897  Sterimol/L: 16.34 
 
 Surface and Volume Properties
  Accessible surface: 658.74  Positive charged surface: 408.102  Negative charged surface: 250.638  Volume: 366.75
  Hydrophobic surface: 537.488  Hydrophilic surface: 121.252
 
 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.