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


OTAVA-ZINC05464750

 MMsINC code: MMs02597558
Type: Neutral
Formula: C23H27N3O3S
SMILES:   s1c2N=CN(CC(=O)N3CCC(CC3)C)C(=O)c2c(-c2ccc(OCC)cc2)c1C
InChI:   InChI=1/C23H27N3O3S/c1-4-29-18-7-5-17(6-8-18)20-16(3)30-22-21(20)23(28)26(14-24-22)13-19(27)25-11-9-15(2)10-12-25/h5-8,14-15H,4,9-13H2,1-3H3

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)=72.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.553 g/mol  logS: -6.40006  SlogP: 4.49632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610503  Sterimol/B1: 2.13539  Sterimol/B2: 3.26189  Sterimol/B3: 4.12271
  Sterimol/B4: 11.8072  Sterimol/L: 18.3031 
 
 Surface and Volume Properties
  Accessible surface: 716.597  Positive charged surface: 488.176  Negative charged surface: 228.421  Volume: 408.25
  Hydrophobic surface: 585.009  Hydrophilic surface: 131.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.