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


PUBCHEM-ZINC05762665

 MMsINC code: MMs03376064
Type: Ionized
Formula: C20H28N3O4S+
SMILES:   S1C2N(C(C(OCC[NH+](C)C)=O)C1(C)C)C(=O)C2NC(=O)Cc1ccccc1
InChI:   InChI=1/C20H27N3O4S/c1-20(2)16(19(26)27-11-10-22(3)4)23-17(25)15(18(23)28-20)21-14(24)12-13-8-6-5-7-9-13/h5-9,15-16,18H,10-12H2,1-4H3,(H,21,24)/p+1/t15-,16+,18-/m1/s1

Download   format file 
Drug Similarity  |  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)=81.5732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.527 g/mol  logS: -3.76544  SlogP: -0.53613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903625  Sterimol/B1: 2.31008  Sterimol/B2: 2.36641  Sterimol/B3: 5.13394
  Sterimol/B4: 9.13139  Sterimol/L: 16.7964 
 
 Surface and Volume Properties
  Accessible surface: 671.849  Positive charged surface: 455.655  Negative charged surface: 183.896  Volume: 390
  Hydrophobic surface: 505.096  Hydrophilic surface: 166.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03376063
PUBCHEM-ZINC05762665