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


ENAMINE-ZINC05020601

 MMsINC code: MMs01576386
Type: Neutral
Formula: C19H25NO4S
SMILES:   s1cccc1C(NC(=O)COC(=O)C12CC3(O)CC(C1)CC(C2)C3)C
InChI:   InChI=1/C19H25NO4S/c1-12(15-3-2-4-25-15)20-16(21)10-24-17(22)18-6-13-5-14(7-18)9-19(23,8-13)11-18/h2-4,12-14,23H,5-11H2,1H3,(H,20,21)/t12-,13-,14+,18+,19-/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)=60.8288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.478 g/mol  logS: -3.62481  SlogP: 2.8953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627965  Sterimol/B1: 2.16764  Sterimol/B2: 2.41436  Sterimol/B3: 5.38163
  Sterimol/B4: 5.64991  Sterimol/L: 18.3958 
 
 Surface and Volume Properties
  Accessible surface: 616.916  Positive charged surface: 399.433  Negative charged surface: 217.483  Volume: 338.125
  Hydrophobic surface: 487.94  Hydrophilic surface: 128.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.