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


OTAVA-ZINC05237617

 MMsINC code: MMs02591049
Type: Neutral
Formula: C20H14N2O3S2
SMILES:   s1cc(c2c1N=C(SCc1ccc(cc1)C(O)=O)NC2=O)-c1ccccc1
InChI:   InChI=1/C20H14N2O3S2/c23-17-16-15(13-4-2-1-3-5-13)11-26-18(16)22-20(21-17)27-10-12-6-8-14(9-7-12)19(24)25/h1-9,11H,10H2,(H,24,25)(H,21,22,23)

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)=45.5761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.475 g/mol  logS: -7.36798  SlogP: 5.044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319451  Sterimol/B1: 2.94027  Sterimol/B2: 3.22292  Sterimol/B3: 4.01663
  Sterimol/B4: 5.67291  Sterimol/L: 21.1612 
 
 Surface and Volume Properties
  Accessible surface: 628.928  Positive charged surface: 311.875  Negative charged surface: 317.052  Volume: 344.625
  Hydrophobic surface: 433.006  Hydrophilic surface: 195.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02591050
OTAVA-ZINC05237617