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


ASINEX-ZINC01345796

 MMsINC code: MMs00241688
Type: Neutral
Formula: C23H25N3O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCCc1ncccc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C23H25N3O3S/c27-23(25-14-10-21-7-3-4-13-24-21)19-11-15-26(16-12-19)30(28,29)22-9-8-18-5-1-2-6-20(18)17-22/h1-9,13,17,19H,10-12,14-16H2,(H,25,27)

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)=58.1119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -4.3819  SlogP: 2.99437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813079  Sterimol/B1: 2.51755  Sterimol/B2: 4.03921  Sterimol/B3: 4.23491
  Sterimol/B4: 9.99814  Sterimol/L: 17.5859 
 
 Surface and Volume Properties
  Accessible surface: 707.229  Positive charged surface: 433.679  Negative charged surface: 263.574  Volume: 399.5
  Hydrophobic surface: 604.863  Hydrophilic surface: 102.366
 
 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.