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


ENAMINE-ZINC03432895

 MMsINC code: MMs01438688
Type: Neutral
Formula: C19H21N3O3S2
SMILES:   s1c2CCCCc2c2c1N=C(SCC(=O)c1[nH]ccc1)N(CCOC)C2=O
InChI:   InChI=1/C19H21N3O3S2/c1-25-10-9-22-18(24)16-12-5-2-3-7-15(12)27-17(16)21-19(22)26-11-14(23)13-6-4-8-20-13/h4,6,8,20H,2-3,5,7,9-11H2,1H3

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)=48.0027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.527 g/mol  logS: -5.02515  SlogP: 3.66074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550209  Sterimol/B1: 2.12847  Sterimol/B2: 2.52316  Sterimol/B3: 5.30884
  Sterimol/B4: 9.88457  Sterimol/L: 18.0347 
 
 Surface and Volume Properties
  Accessible surface: 660.862  Positive charged surface: 452.062  Negative charged surface: 208.8  Volume: 363.375
  Hydrophobic surface: 527.159  Hydrophilic surface: 133.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.