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


ENAMINE-ZINC04924920

 MMsINC code: MMs01564956
Type: Neutral
Formula: C21H25NO3S2
SMILES:   s1cccc1/C(=C/c1sccc1)/C(OC(C(=O)NCC1CCCCC1)C)=O
InChI:   InChI=1/C21H25NO3S2/c1-15(20(23)22-14-16-7-3-2-4-8-16)25-21(24)18(19-10-6-12-27-19)13-17-9-5-11-26-17/h5-6,9-13,15-16H,2-4,7-8,14H2,1H3,(H,22,23)/b18-13+/t15-/m1/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)=99.8678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.567 g/mol  logS: -6.33741  SlogP: 4.9784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435924  Sterimol/B1: 1.969  Sterimol/B2: 3.74366  Sterimol/B3: 6.20642
  Sterimol/B4: 6.37867  Sterimol/L: 20.4992 
 
 Surface and Volume Properties
  Accessible surface: 683.837  Positive charged surface: 418.218  Negative charged surface: 265.619  Volume: 381.25
  Hydrophobic surface: 600.973  Hydrophilic surface: 82.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.