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


OTAVA-ZINC00958405

 MMsINC code: MMs02558333
Type: Neutral
Formula: C24H27N3O4S
SMILES:   s1c2N=CN(CC(OC3CCCCC3)=O)C(=O)c2c(C)c1C(=O)Nc1ccc(cc1C)C
InChI:   InChI=1/C24H27N3O4S/c1-14-9-10-18(15(2)11-14)26-22(29)21-16(3)20-23(32-21)25-13-27(24(20)30)12-19(28)31-17-7-5-4-6-8-17/h9-11,13,17H,4-8,12H2,1-3H3,(H,26,29)

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)=81.7823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.563 g/mol  logS: -6.74383  SlogP: 4.91716  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0489613  Sterimol/B1: 3.08761  Sterimol/B2: 4.39209  Sterimol/B3: 4.93999
  Sterimol/B4: 7.09878  Sterimol/L: 23.006 
 
 Surface and Volume Properties
  Accessible surface: 759.673  Positive charged surface: 485.181  Negative charged surface: 274.491  Volume: 425.125
  Hydrophobic surface: 640.596  Hydrophilic surface: 119.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.