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


CHEMBRIDGE-ZINC01162464

 MMsINC code: MMs00676468
Type: Ionized
Formula: C19H20N3O5S+
SMILES:   s1cccc1C(=O)C1C(N(CC[NH+](C)C)C(=O)C1=O)c1ccc([N+](=O)[O-])c
c1
InChI:   InChI=1/C19H19N3O5S/c1-20(2)9-10-21-16(12-5-7-13(8-6-12)22(26)27)15(18(24)19(21)25)17(23)14-4-3-11-28-14/h3-8,11,15-16H,9-10H2,1-2H3/p+1/t15-,16+/m0/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)=74.2799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.451 g/mol  logS: -4.23134  SlogP: 0.8478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124837  Sterimol/B1: 2.19838  Sterimol/B2: 4.05271  Sterimol/B3: 5.68743
  Sterimol/B4: 8.18344  Sterimol/L: 16.7714 
 
 Surface and Volume Properties
  Accessible surface: 636.267  Positive charged surface: 333.905  Negative charged surface: 302.362  Volume: 362.125
  Hydrophobic surface: 398.193  Hydrophilic surface: 238.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00676463
CHEMBRIDGE-ZINC01162464