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


OTAVA-ZINC05485964

 MMsINC code: MMs02598397
Type: Neutral
Formula: C24H23N3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)Nc1cc(cc(c1)C)C)C2=O)-c1ccc(cc1C)C
InChI:   InChI=1/C24H23N3O2S/c1-14-5-6-19(17(4)8-14)20-12-30-23-22(20)24(29)27(13-25-23)11-21(28)26-18-9-15(2)7-16(3)10-18/h5-10,12-13H,11H2,1-4H3,(H,26,28)

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)=96.6056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.533 g/mol  logS: -8.26524  SlogP: 5.40308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111771  Sterimol/B1: 2.13928  Sterimol/B2: 2.78511  Sterimol/B3: 6.25288
  Sterimol/B4: 9.55953  Sterimol/L: 16.7406 
 
 Surface and Volume Properties
  Accessible surface: 701.848  Positive charged surface: 417.861  Negative charged surface: 283.987  Volume: 399.25
  Hydrophobic surface: 612.201  Hydrophilic surface: 89.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.