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


IFLAB-ZINC04305656

 MMsINC code: MMs02038541
Type: Neutral
Formula: C18H21N3O3S
SMILES:   s1cccc1C(N1CCc2c1cccc2)CNC(=O)C(=O)NCCO
InChI:   InChI=1/C18H21N3O3S/c22-10-8-19-17(23)18(24)20-12-15(16-6-3-11-25-16)21-9-7-13-4-1-2-5-14(13)21/h1-6,11,15,22H,7-10,12H2,(H,19,23)(H,20,24)/t15-/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)=145.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.45 g/mol  logS: -3.21333  SlogP: 1.17207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076466  Sterimol/B1: 2.45598  Sterimol/B2: 3.36993  Sterimol/B3: 4.06317
  Sterimol/B4: 10.7047  Sterimol/L: 15.9278 
 
 Surface and Volume Properties
  Accessible surface: 611.098  Positive charged surface: 392.512  Negative charged surface: 218.586  Volume: 336.875
  Hydrophobic surface: 474.716  Hydrophilic surface: 136.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.