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


ENAMINE-ZINC06859798

 MMsINC code: MMs01707194
Type: Neutral
Formula: C19H24N2O3S2
SMILES:   s1cccc1C1N(CCc2c1cc(OC)c(OC)c2)C(=S)NCCOC
InChI:   InChI=1/C19H24N2O3S2/c1-22-9-7-20-19(25)21-8-6-13-11-15(23-2)16(24-3)12-14(13)18(21)17-5-4-10-26-17/h4-5,10-12,18H,6-9H2,1-3H3,(H,20,25)/t18-/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)=112.098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.544 g/mol  logS: -4.72166  SlogP: 3.32917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.353692  Sterimol/B1: 2.46403  Sterimol/B2: 3.9153  Sterimol/B3: 8.21445
  Sterimol/B4: 9.04927  Sterimol/L: 15.4278 
 
 Surface and Volume Properties
  Accessible surface: 662.755  Positive charged surface: 477.081  Negative charged surface: 185.674  Volume: 363.5
  Hydrophobic surface: 580.188  Hydrophilic surface: 82.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.