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


CHEMDIV-ZINC06800267

 MMsINC code: MMs01028777
Type: Neutral
Formula: C20H21N3O3S
SMILES:   S1(=O)(=O)N=C(C=C(N1C)C(=O)NCCc1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C20H21N3O3S/c1-15-8-10-17(11-9-15)18-14-19(23(2)27(25,26)22-18)20(24)21-13-12-16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3,(H,21,24)

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)=69.6678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.472 g/mol  logS: -4.97659  SlogP: 2.21709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043228  Sterimol/B1: 2.18532  Sterimol/B2: 3.37871  Sterimol/B3: 4.11702
  Sterimol/B4: 10.4983  Sterimol/L: 18.4063 
 
 Surface and Volume Properties
  Accessible surface: 660.006  Positive charged surface: 371.314  Negative charged surface: 288.692  Volume: 355.375
  Hydrophobic surface: 537.817  Hydrophilic surface: 122.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.