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


OTAVA-ZINC01291291

 MMsINC code: MMs02560450
Type: Neutral
Formula: C22H25N3O2S
SMILES:   s1c2CCCCc2c2c1N=CN(C(C(=O)Nc1c(cc(cc1C)C)C)C)C2=O
InChI:   InChI=1/C22H25N3O2S/c1-12-9-13(2)19(14(3)10-12)24-20(26)15(4)25-11-23-21-18(22(25)27)16-7-5-6-8-17(16)28-21/h9-11,15H,5-8H2,1-4H3,(H,24,26)/t15-/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)=91.0158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -6.15406  SlogP: 4.6949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609085  Sterimol/B1: 2.43241  Sterimol/B2: 4.26395  Sterimol/B3: 4.37607
  Sterimol/B4: 7.28079  Sterimol/L: 18.8556 
 
 Surface and Volume Properties
  Accessible surface: 652.001  Positive charged surface: 415.606  Negative charged surface: 236.394  Volume: 381.75
  Hydrophobic surface: 562.726  Hydrophilic surface: 89.275
 
 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.