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


CHEMBRIDGE-ZINC00955577

 MMsINC code: MMs00648449
Type: Neutral
Formula: C23H27N3O2S
SMILES:   s1c2CC(CCc2c2c1N=CN(CC(=O)Nc1c(cccc1CC)CC)C2=O)C
InChI:   InChI=1/C23H27N3O2S/c1-4-15-7-6-8-16(5-2)21(15)25-19(27)12-26-13-24-22-20(23(26)28)17-10-9-14(3)11-18(17)29-22/h6-8,13-14H,4-5,9-12H2,1-3H3,(H,25,27)/t14-/m1/s1

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)=89.4515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.554 g/mol  logS: -6.89859  SlogP: 4.75188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893147  Sterimol/B1: 2.29976  Sterimol/B2: 2.83125  Sterimol/B3: 5.96856
  Sterimol/B4: 8.80171  Sterimol/L: 17.6083 
 
 Surface and Volume Properties
  Accessible surface: 679.185  Positive charged surface: 445.92  Negative charged surface: 233.266  Volume: 396.75
  Hydrophobic surface: 532.295  Hydrophilic surface: 146.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.