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


COMGENEX-ZINC04908679

 MMsINC code: MMs01167082
Type: Neutral
Formula: C20H23N3O2S
SMILES:   s1cccc1-c1nn(c(c1)C(=O)NCCCCC)-c1ccc(OC)cc1
InChI:   InChI=1/C20H23N3O2S/c1-3-4-5-12-21-20(24)18-14-17(19-7-6-13-26-19)22-23(18)15-8-10-16(25-2)11-9-15/h6-11,13-14H,3-5,12H2,1-2H3,(H,21,24)

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)=66.5875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.489 g/mol  logS: -5.46537  SlogP: 4.5294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242332  Sterimol/B1: 2.82634  Sterimol/B2: 3.3084  Sterimol/B3: 6.57393
  Sterimol/B4: 10.08  Sterimol/L: 17.7215 
 
 Surface and Volume Properties
  Accessible surface: 694.149  Positive charged surface: 437.949  Negative charged surface: 256.2  Volume: 362.375
  Hydrophobic surface: 606.257  Hydrophilic surface: 87.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.