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


AURORAFEINCHEMIE-ZINC06779862

 MMsINC code: MMs00481505
Type: Neutral
Formula: C17H20N2O2S
SMILES:   S1C(CN=C1N(C(C)c1ccccc1)Cc1occc1)CO
InChI:   InChI=1/C17H20N2O2S/c1-13(14-6-3-2-4-7-14)19(11-15-8-5-9-21-15)17-18-10-16(12-20)22-17/h2-9,13,16,20H,10-12H2,1H3/t13-,16-/m0/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)=61.1968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.425 g/mol  logS: -4.36061  SlogP: 3.6684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.353667  Sterimol/B1: 2.3636  Sterimol/B2: 4.55987  Sterimol/B3: 6.76345
  Sterimol/B4: 7.02002  Sterimol/L: 12.9211 
 
 Surface and Volume Properties
  Accessible surface: 538.199  Positive charged surface: 353.841  Negative charged surface: 184.358  Volume: 309.625
  Hydrophobic surface: 438.953  Hydrophilic surface: 99.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.