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


ENAMINE-ZINC06507977

 MMsINC code: MMs01664736
Type: Neutral
Formula: C21H20N2OS
SMILES:   S=C(Nc1ccc(cc1)C)N1CC(O)Cc2c1c1c(cc2)cccc1
InChI:   InChI=1/C21H20N2OS/c1-14-6-10-17(11-7-14)22-21(25)23-13-18(24)12-16-9-8-15-4-2-3-5-19(15)20(16)23/h2-11,18,24H,12-13H2,1H3,(H,22,25)/t18-/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)=235.701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.47 g/mol  logS: -6.93277  SlogP: 4.26859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078978  Sterimol/B1: 3.73902  Sterimol/B2: 4.41628  Sterimol/B3: 5.2998
  Sterimol/B4: 6.69948  Sterimol/L: 14.9538 
 
 Surface and Volume Properties
  Accessible surface: 565.581  Positive charged surface: 326.96  Negative charged surface: 230.651  Volume: 332.375
  Hydrophobic surface: 459.933  Hydrophilic surface: 105.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.