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


OTAVA-ZINC05413400

 MMsINC code: MMs02596783
Type: Neutral
Formula: C23H28N2O3S
SMILES:   s1c2CC(CCc2c(C(=O)N2CC(OC(C2)C)C)c1NC(=O)c1ccccc1)C
InChI:   InChI=1/C23H28N2O3S/c1-14-9-10-18-19(11-14)29-22(24-21(26)17-7-5-4-6-8-17)20(18)23(27)25-12-15(2)28-16(3)13-25/h4-8,14-16H,9-13H2,1-3H3,(H,24,26)/t14-,15+,16+/m0/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)=109.864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.554 g/mol  logS: -5.90995  SlogP: 4.37454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126313  Sterimol/B1: 4.3447  Sterimol/B2: 4.53765  Sterimol/B3: 4.7703
  Sterimol/B4: 7.62376  Sterimol/L: 17.2974 
 
 Surface and Volume Properties
  Accessible surface: 654.462  Positive charged surface: 432.228  Negative charged surface: 222.234  Volume: 397
  Hydrophobic surface: 543.088  Hydrophilic surface: 111.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.