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


ENAMINE-ZINC03515325

 MMsINC code: MMs01485747
Type: Neutral
Formula: C19H20N4O2S2
SMILES:   s1c(nnc1SC(C(=O)Nc1ccccc1OC)C)NCc1ccccc1
InChI:   InChI=1/C19H20N4O2S2/c1-13(17(24)21-15-10-6-7-11-16(15)25-2)26-19-23-22-18(27-19)20-12-14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3,(H,20,22)(H,21,24)/t13-/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)=87.8051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.527 g/mol  logS: -6.88461  SlogP: 4.5445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216225  Sterimol/B1: 2.47873  Sterimol/B2: 4.60023  Sterimol/B3: 4.9865
  Sterimol/B4: 5.3505  Sterimol/L: 22.8945 
 
 Surface and Volume Properties
  Accessible surface: 699.022  Positive charged surface: 405.168  Negative charged surface: 293.854  Volume: 368.75
  Hydrophobic surface: 541.674  Hydrophilic surface: 157.348
 
 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.