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


PUBCHEM-ZINC04939321

 MMsINC code: MMs03185376
Type: Neutral
Formula: C21H20N2O3S
SMILES:   S(=O)(=O)(Nc1ccccc1\N=C\c1cc(ccc1O)C)c1ccc(cc1)C
InChI:   InChI=1/C21H20N2O3S/c1-15-7-10-18(11-8-15)27(25,26)23-20-6-4-3-5-19(20)22-14-17-13-16(2)9-12-21(17)24/h3-14,23-24H,1-2H3/b22-14+

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)=88.7265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.468 g/mol  logS: -5.55735  SlogP: 4.56044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109456  Sterimol/B1: 2.29638  Sterimol/B2: 2.57886  Sterimol/B3: 7.19717
  Sterimol/B4: 8.35074  Sterimol/L: 16.9074 
 
 Surface and Volume Properties
  Accessible surface: 634.682  Positive charged surface: 363.761  Negative charged surface: 270.92  Volume: 357
  Hydrophobic surface: 523.238  Hydrophilic surface: 111.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.