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


ENAMINE-ZINC03192813

 MMsINC code: MMs01301875
Type: Neutral
Formula: C18H21NO3S2
SMILES:   S1\C(=C\c2ccccc2)\C(=O)N(C(C(C)C)C(OCCC)=O)C1=S
InChI:   InChI=1/C18H21NO3S2/c1-4-10-22-17(21)15(12(2)3)19-16(20)14(24-18(19)23)11-13-8-6-5-7-9-13/h5-9,11-12,15H,4,10H2,1-3H3/b14-11-/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)=108.57 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.502 g/mol  logS: -5.90585  SlogP: 3.8656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628121  Sterimol/B1: 2.38968  Sterimol/B2: 4.11827  Sterimol/B3: 4.68611
  Sterimol/B4: 7.78264  Sterimol/L: 18.8508 
 
 Surface and Volume Properties
  Accessible surface: 612.013  Positive charged surface: 337.802  Negative charged surface: 274.211  Volume: 340.75
  Hydrophobic surface: 428.761  Hydrophilic surface: 183.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.