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


OTAVA-ZINC04536114

 MMsINC code: MMs02584382
Type: Neutral
Formula: C19H18N2OS2
SMILES:   S(c1ccc(cc1)C)c1nc(nc(SC)c1)-c1ccc(OC)cc1
InChI:   InChI=1/C19H18N2OS2/c1-13-4-10-16(11-5-13)24-18-12-17(23-3)20-19(21-18)14-6-8-15(22-2)9-7-14/h4-12H,1-3H3

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)=49.5704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.498 g/mol  logS: -7.98688  SlogP: 5.33372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648745  Sterimol/B1: 3.48519  Sterimol/B2: 3.9301  Sterimol/B3: 5.70001
  Sterimol/B4: 8.24473  Sterimol/L: 15.9906 
 
 Surface and Volume Properties
  Accessible surface: 607.361  Positive charged surface: 350.771  Negative charged surface: 251.181  Volume: 338.75
  Hydrophobic surface: 495.161  Hydrophilic surface: 112.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.