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


PUBCHEM-ZINC04177216

 MMsINC code: MMs03096332
Type: Neutral
Formula: C24H31N3O3S2
SMILES:   s1c2CC(CCc2c(C(=O)N2CCC(CC2)C(=O)N)c1NC(=O)c1sccc1)C(C)(C)C
InChI:   InChI=1/C24H31N3O3S2/c1-24(2,3)15-6-7-16-18(13-15)32-22(26-21(29)17-5-4-12-31-17)19(16)23(30)27-10-8-14(9-11-27)20(25)28/h4-5,12,14-15H,6-11,13H2,1-3H3,(H2,25,28)(H,26,29)/t15-/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)=94.2362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.662 g/mol  logS: -6.9038  SlogP: 4.55034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986465  Sterimol/B1: 2.47058  Sterimol/B2: 5.76004  Sterimol/B3: 5.95198
  Sterimol/B4: 8.7577  Sterimol/L: 18.0385 
 
 Surface and Volume Properties
  Accessible surface: 724.929  Positive charged surface: 433.992  Negative charged surface: 290.938  Volume: 440.75
  Hydrophobic surface: 520.268  Hydrophilic surface: 204.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.