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


PUBCHEM-ZINC06439342

 MMsINC code: MMs03729888
Type: Ionized
Formula: C20H22N3O5S+
SMILES:   s1c2c(CC[NH+](C2)C)c(C(OCC)=O)c1NC(=O)\C=C\c1ccc([N+](=O)[O-
])cc1
InChI:   InChI=1/C20H21N3O5S/c1-3-28-20(25)18-15-10-11-22(2)12-16(15)29-19(18)21-17(24)9-6-13-4-7-14(8-5-13)23(26)27/h4-9H,3,10-12H2,1-2H3,(H,21,24)/p+1/b9-6+

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)=65.2222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.478 g/mol  logS: -5.50872  SlogP: 2.32207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337268  Sterimol/B1: 2.53948  Sterimol/B2: 3.11353  Sterimol/B3: 4.29634
  Sterimol/B4: 9.38165  Sterimol/L: 20.4922 
 
 Surface and Volume Properties
  Accessible surface: 694.767  Positive charged surface: 436.364  Negative charged surface: 258.403  Volume: 378.125
  Hydrophobic surface: 481.73  Hydrophilic surface: 213.037
 
 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:


MMs03729887
PUBCHEM-ZINC06439342