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


ANALYTICONDISCOVERY-ZINC08296624

 MMsINC code: MMs00039483
Type: Neutral
Formula: C25H23N3O5S
SMILES:   s1cccc1C(=O)NC1C2N(CC1)C(=O)c1cc(ccc1NC2=O)-c1ccc(OC)cc1OC
InChI:   InChI=1/C25H23N3O5S/c1-32-15-6-7-16(20(13-15)33-2)14-5-8-18-17(12-14)25(31)28-10-9-19(22(28)24(30)26-18)27-23(29)21-4-3-11-34-21/h3-8,11-13,19,22H,9-10H2,1-2H3,(H,26,30)(H,27,29)/t19-,22-/m0/s1

Download   format file 
Drug Similarity  |  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)=140.462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.541 g/mol  logS: -6.40084  SlogP: 3.3975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698651  Sterimol/B1: 2.25605  Sterimol/B2: 5.21642  Sterimol/B3: 6.39317
  Sterimol/B4: 6.54849  Sterimol/L: 21.7154 
 
 Surface and Volume Properties
  Accessible surface: 760.26  Positive charged surface: 476.341  Negative charged surface: 278.684  Volume: 425.75
  Hydrophobic surface: 620.388  Hydrophilic surface: 139.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.