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


IBS-ZINC02120607

 MMsINC code: MMs01790107
Type: Neutral
Formula: C23H26N2O2S
SMILES:   S1C2N(C(C(=O)NC(CCc3ccccc3)C)C1(C)C)C(=O)c1c2cccc1
InChI:   InChI=1/C23H26N2O2S/c1-15(13-14-16-9-5-4-6-10-16)24-20(26)19-23(2,3)28-22-18-12-8-7-11-17(18)21(27)25(19)22/h4-12,15,19,22H,13-14H2,1-3H3,(H,24,26)/t15-,19+,22+/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)=119.508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.539 g/mol  logS: -5.75421  SlogP: 4.26797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609054  Sterimol/B1: 2.27413  Sterimol/B2: 2.51977  Sterimol/B3: 4.70845
  Sterimol/B4: 8.23296  Sterimol/L: 19.3657 
 
 Surface and Volume Properties
  Accessible surface: 659.009  Positive charged surface: 379.632  Negative charged surface: 279.377  Volume: 388.875
  Hydrophobic surface: 531.693  Hydrophilic surface: 127.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.