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


MAYBRIDGE-ZINC04344954

 MMsINC code: MMs02170052
Type: Neutral
Formula: C19H16N4O3S
SMILES:   S(=O)(C)c1ccc(N2c3nc[nH]c3C(=O)N(Cc3ccccc3)C2=O)cc1
InChI:   InChI=1/C19H16N4O3S/c1-27(26)15-9-7-14(8-10-15)23-17-16(20-12-21-17)18(24)22(19(23)25)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,20,21)/t27-/m1/s1

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)=62.9621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.428 g/mol  logS: -4.67625  SlogP: 3.3276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100972  Sterimol/B1: 3.4401  Sterimol/B2: 3.60225  Sterimol/B3: 3.91888
  Sterimol/B4: 8.93887  Sterimol/L: 16.0752 
 
 Surface and Volume Properties
  Accessible surface: 611.499  Positive charged surface: 375.492  Negative charged surface: 236.007  Volume: 337.375
  Hydrophobic surface: 450.163  Hydrophilic surface: 161.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.