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


ASINEX-ZINC00883403

 MMsINC code: MMs00207019
Type: Neutral
Formula: C25H23N3O4S
SMILES:   S(=O)(=O)(N(CC1=Cc2cc(ccc2NC1=O)C)Cc1cccnc1)c1ccc(cc1)C(=O)C
InChI:   InChI=1/C25H23N3O4S/c1-17-5-10-24-21(12-17)13-22(25(30)27-24)16-28(15-19-4-3-11-26-14-19)33(31,32)23-8-6-20(7-9-23)18(2)29/h3-14H,15-16H2,1-2H3,(H,27,30)

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)=79.1396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.542 g/mol  logS: -5.22863  SlogP: 4.08562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936692  Sterimol/B1: 3.42088  Sterimol/B2: 3.46213  Sterimol/B3: 4.75703
  Sterimol/B4: 7.27397  Sterimol/L: 17.4694 
 
 Surface and Volume Properties
  Accessible surface: 656.232  Positive charged surface: 376.036  Negative charged surface: 280.195  Volume: 421.75
  Hydrophobic surface: 490.246  Hydrophilic surface: 165.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.