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


PUBCHEM-ZINC06017620

 MMsINC code: MMs03493487
Type: Neutral
Formula: C23H25N3O3S
SMILES:   S(=O)(=O)(N1CCCc2c1cccc2)c1ccc(cc1)C(=O)c1nccn1CCCC
InChI:   InChI=1/C23H25N3O3S/c1-2-3-15-25-17-14-24-23(25)22(27)19-10-12-20(13-11-19)30(28,29)26-16-6-8-18-7-4-5-9-21(18)26/h4-5,7,9-14,17H,2-3,6,8,15-16H2,1H3

Download   format file 
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)=103.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -4.955  SlogP: 4.32207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465406  Sterimol/B1: 2.94159  Sterimol/B2: 4.1837  Sterimol/B3: 4.25723
  Sterimol/B4: 7.31576  Sterimol/L: 19.1019 
 
 Surface and Volume Properties
  Accessible surface: 690.279  Positive charged surface: 443.135  Negative charged surface: 247.144  Volume: 397.125
  Hydrophobic surface: 575.047  Hydrophilic surface: 115.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.