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


CHEMDIV-ZINC06901456

 MMsINC code: MMs01059306
Type: Neutral
Formula: C23H25N3O3S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc2c(n(cc2)CC(=O)N2CCc3c2cccc3)cc1
InChI:   InChI=1/C23H25N3O3S/c27-23(26-15-11-18-6-2-3-7-22(18)26)17-24-14-10-19-16-20(8-9-21(19)24)30(28,29)25-12-4-1-5-13-25/h2-3,6-10,14,16H,1,4-5,11-13,15,17H2

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)=80.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -4.31081  SlogP: 3.67157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071654  Sterimol/B1: 2.24871  Sterimol/B2: 2.93011  Sterimol/B3: 5.83674
  Sterimol/B4: 7.68498  Sterimol/L: 19.351 
 
 Surface and Volume Properties
  Accessible surface: 683.347  Positive charged surface: 425.538  Negative charged surface: 252.908  Volume: 393.625
  Hydrophobic surface: 586.805  Hydrophilic surface: 96.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.