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


ASINEX-ZINC04999558

 MMsINC code: MMs00428430
Type: Ionized
Formula: C19H19N4O3S2-
SMILES:   S(CC(=O)Nc1ccc(S(=O)([O-])=[NH])cc1)c1[nH]c(Cc2ccccc2)c(n1)C
InChI:   InChI=1/C19H20N4O3S2/c1-13-17(11-14-5-3-2-4-6-14)23-19(21-13)27-12-18(24)22-15-7-9-16(10-8-15)28(20,25)26/h2-10H,11-12H2,1H3,(H4,20,21,22,23,24,25,26)/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)=48.2882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.518 g/mol  logS: -6.12891  SlogP: 3.01129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051478  Sterimol/B1: 2.22083  Sterimol/B2: 3.82951  Sterimol/B3: 4.20931
  Sterimol/B4: 8.89807  Sterimol/L: 20.4999 
 
 Surface and Volume Properties
  Accessible surface: 694.425  Positive charged surface: 360.069  Negative charged surface: 334.356  Volume: 371.25
  Hydrophobic surface: 478.154  Hydrophilic surface: 216.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 3  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:  
   
Parent related molecule:


MMs00428429
ASINEX-ZINC04999558