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


ENAMINE-ZINC04838249

 MMsINC code: MMs01556446
Type: Neutral
Formula: C20H22N4O2S2
SMILES:   s1c(nnc1SC(C(=O)NCc1ccc(OC)cc1)C)Nc1cc(ccc1)C
InChI:   InChI=1/C20H22N4O2S2/c1-13-5-4-6-16(11-13)22-19-23-24-20(28-19)27-14(2)18(25)21-12-15-7-9-17(26-3)10-8-15/h4-11,14H,12H2,1-3H3,(H,21,25)(H,22,23)/t14-/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)=80.1046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.554 g/mol  logS: -7.35853  SlogP: 4.66212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318482  Sterimol/B1: 2.33694  Sterimol/B2: 3.52954  Sterimol/B3: 3.98551
  Sterimol/B4: 8.72326  Sterimol/L: 21.1503 
 
 Surface and Volume Properties
  Accessible surface: 728.207  Positive charged surface: 428.802  Negative charged surface: 299.405  Volume: 387.25
  Hydrophobic surface: 563.507  Hydrophilic surface: 164.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.