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


OTAVA-ZINC01930795

 MMsINC code: MMs02568699
Type: Ionized
Formula: C14H21N2O3S+
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NC(=O)C[NH2+]CC=C
InChI:   InChI=1/C14H20N2O3S/c1-5-7-15-8-11(17)16-13-12(14(18)19-6-2)9(3)10(4)20-13/h5,15H,1,6-8H2,2-4H3,(H,16,17)/p+1

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)=26.3758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.399 g/mol  logS: -2.97356  SlogP: 1.22954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317654  Sterimol/B1: 2.26738  Sterimol/B2: 2.54936  Sterimol/B3: 3.73236
  Sterimol/B4: 9.88729  Sterimol/L: 16.4679 
 
 Surface and Volume Properties
  Accessible surface: 576.93  Positive charged surface: 386.842  Negative charged surface: 190.088  Volume: 292.5
  Hydrophobic surface: 413.582  Hydrophilic surface: 163.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs02568698
OTAVA-ZINC01930795