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


IFLAB-ZINC02721321

 MMsINC code: MMs02001948
Type: Neutral
Formula: C18H21N3OS
SMILES:   s1cccc1C(=O)NC(C)c1nc2c(n1CCCC)cccc2
InChI:   InChI=1/C18H21N3OS/c1-3-4-11-21-15-9-6-5-8-14(15)20-17(21)13(2)19-18(22)16-10-7-12-23-16/h5-10,12-13H,3-4,11H2,1-2H3,(H,19,22)/t13-/m1/s1

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)=27.1764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.452 g/mol  logS: -4.62252  SlogP: 4.7508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803971  Sterimol/B1: 2.381  Sterimol/B2: 3.60524  Sterimol/B3: 3.95544
  Sterimol/B4: 10.4504  Sterimol/L: 15.6021 
 
 Surface and Volume Properties
  Accessible surface: 600.34  Positive charged surface: 336.407  Negative charged surface: 263.933  Volume: 324.75
  Hydrophobic surface: 503.695  Hydrophilic surface: 96.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.