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


OTAVA-ZINC00945490

 MMsINC code: MMs02557191
Type: Neutral
Formula: C22H18N4O4S
SMILES:   S(=O)(=O)(Nc1ncnc(OC)c1)c1ccc(NC(=O)c2cc3c(cc2)cccc3)cc1
InChI:   InChI=1/C22H18N4O4S/c1-30-21-13-20(23-14-24-21)26-31(28,29)19-10-8-18(9-11-19)25-22(27)17-7-6-15-4-2-3-5-16(15)12-17/h2-14H,1H3,(H,25,27)(H,23,24,26)

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)=57.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.476 g/mol  logS: -6.47035  SlogP: 3.6915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324917  Sterimol/B1: 2.12519  Sterimol/B2: 2.25212  Sterimol/B3: 4.67517
  Sterimol/B4: 10.1048  Sterimol/L: 18.7975 
 
 Surface and Volume Properties
  Accessible surface: 686.572  Positive charged surface: 396.015  Negative charged surface: 280.562  Volume: 381.375
  Hydrophobic surface: 506.312  Hydrophilic surface: 180.26
 
 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.