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


CHEMDIV-ZINC01014203

 MMsINC code: MMs00861517
Type: Neutral
Formula: C20H23N3O2S
SMILES:   s1cccc1C(N1CCN(CC1)CCO)c1ccc2c(nccc2)c1O
InChI:   InChI=1/C20H23N3O2S/c24-13-12-22-8-10-23(11-9-22)19(17-4-2-14-26-17)16-6-5-15-3-1-7-21-18(15)20(16)25/h1-7,14,19,24-25H,8-13H2/t19-/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)=135.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.489 g/mol  logS: -2.90168  SlogP: 2.7967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113059  Sterimol/B1: 2.16885  Sterimol/B2: 3.6768  Sterimol/B3: 4.31801
  Sterimol/B4: 9.62616  Sterimol/L: 15.7145 
 
 Surface and Volume Properties
  Accessible surface: 614.221  Positive charged surface: 431.525  Negative charged surface: 177.16  Volume: 348.25
  Hydrophobic surface: 508.797  Hydrophilic surface: 105.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00861518
CHEMDIV-ZINC01014203