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


CHEMBRIDGE-ZINC02233415

 MMsINC code: MMs00705065
Type: Neutral
Formula: C23H29N3O2S
SMILES:   S(Cc1[nH]c2c(n1)cccc2)CC(=O)N(C(COC)C)c1c(cccc1C)CC
InChI:   InChI=1/C23H29N3O2S/c1-5-18-10-8-9-16(2)23(18)26(17(3)13-28-4)22(27)15-29-14-21-24-19-11-6-7-12-20(19)25-21/h6-12,17H,5,13-15H2,1-4H3,(H,24,25)/t17-/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)=165.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.57 g/mol  logS: -5.79829  SlogP: 5.00139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123912  Sterimol/B1: 2.49255  Sterimol/B2: 4.10731  Sterimol/B3: 6.92822
  Sterimol/B4: 7.06965  Sterimol/L: 18.4713 
 
 Surface and Volume Properties
  Accessible surface: 691.954  Positive charged surface: 455.443  Negative charged surface: 236.512  Volume: 408.625
  Hydrophobic surface: 561.133  Hydrophilic surface: 130.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.