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


PUBCHEM-ZINC06869350

 MMsINC code: MMs03883463
Type: Neutral
Formula: C23H23N3OS
SMILES:   s1c(ccc1C(=O)NC(C)c1ccccc1)-c1nc2c(n1CCC)cccc2
InChI:   InChI=1/C23H23N3OS/c1-3-15-26-19-12-8-7-11-18(19)25-22(26)20-13-14-21(28-20)23(27)24-16(2)17-9-5-4-6-10-17/h4-14,16H,3,15H2,1-2H3,(H,24,27)/t16-/m1/s1

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)=64.8969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.523 g/mol  logS: -6.92994  SlogP: 6.0277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710801  Sterimol/B1: 2.39826  Sterimol/B2: 2.56477  Sterimol/B3: 5.79208
  Sterimol/B4: 8.42361  Sterimol/L: 19.0094 
 
 Surface and Volume Properties
  Accessible surface: 673.933  Positive charged surface: 383.258  Negative charged surface: 290.675  Volume: 384.125
  Hydrophobic surface: 575.374  Hydrophilic surface: 98.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.