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


CHEMDIV-ZINC04919353

 MMsINC code: MMs00967170
Type: Neutral
Formula: C19H27N3O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCCC=1CCCCC=1)c1cccnc1
InChI:   InChI=1/C19H27N3O3S/c23-19(21-12-10-16-6-2-1-3-7-16)17-8-5-13-22(15-17)26(24,25)18-9-4-11-20-14-18/h4,6,9,11,14,17H,1-3,5,7-8,10,12-13,15H2,(H,21,23)/t17-/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)=26.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.509 g/mol  logS: -2.48908  SlogP: 2.489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429565  Sterimol/B1: 2.55123  Sterimol/B2: 3.2021  Sterimol/B3: 4.55047
  Sterimol/B4: 8.17815  Sterimol/L: 19.6314 
 
 Surface and Volume Properties
  Accessible surface: 653.213  Positive charged surface: 465.228  Negative charged surface: 187.984  Volume: 358.125
  Hydrophobic surface: 532.836  Hydrophilic surface: 120.377
 
 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.