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


ASINEX-ZINC00914086

 MMsINC code: MMs00217371
Type: Neutral
Formula: C25H25N3O3S
SMILES:   S(=O)(=O)(N(CC1=Cc2cc(ccc2NC1=O)CC)Cc1cccnc1)c1ccc(cc1)C
InChI:   InChI=1/C25H25N3O3S/c1-3-19-8-11-24-21(13-19)14-22(25(29)27-24)17-28(16-20-5-4-12-26-15-20)32(30,31)23-9-6-18(2)7-10-23/h4-15H,3,16-17H2,1-2H3,(H,27,29)

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)=68.4735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.559 g/mol  logS: -5.9055  SlogP: 4.44539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894296  Sterimol/B1: 4.01775  Sterimol/B2: 4.19061  Sterimol/B3: 4.92405
  Sterimol/B4: 5.84064  Sterimol/L: 18.1816 
 
 Surface and Volume Properties
  Accessible surface: 649.665  Positive charged surface: 391.63  Negative charged surface: 258.036  Volume: 422.625
  Hydrophobic surface: 510.068  Hydrophilic surface: 139.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.