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


ENAMINE-ZINC02618079

 MMsINC code: MMs01253657
Type: Neutral
Formula: C19H23N3O4S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)c2[nH]c(C)c(C(=O)C)c2C)cc1
InChI:   InChI=1/C19H23N3O4S/c1-12-17(14(3)23)13(2)20-18(12)19(24)21-15-6-8-16(9-7-15)27(25,26)22-10-4-5-11-22/h6-9,20H,4-5,10-11H2,1-3H3,(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)=66.3432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.476 g/mol  logS: -3.20308  SlogP: 2.87094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507609  Sterimol/B1: 2.09784  Sterimol/B2: 3.9667  Sterimol/B3: 4.73176
  Sterimol/B4: 7.18866  Sterimol/L: 19.4578 
 
 Surface and Volume Properties
  Accessible surface: 657.341  Positive charged surface: 398.85  Negative charged surface: 258.49  Volume: 359.75
  Hydrophobic surface: 502.274  Hydrophilic surface: 155.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.