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


ASINEX-ZINC02913687

 MMsINC code: MMs00281080
Type: Ionized
Formula: C15H18NO4S3-
SMILES:   S\1c2c(N(CCCS(=O)(=O)[O-])/C/1=C/C(=S)CC)cc(OC)cc2
InChI:   InChI=1/C15H19NO4S3/c1-3-12(21)10-15-16(7-4-8-23(17,18)19)13-9-11(20-2)5-6-14(13)22-15/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,17,18,19)/p-1/b15-10-

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)=60.9476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.51 g/mol  logS: -4.65213  SlogP: 3.1639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781876  Sterimol/B1: 2.21286  Sterimol/B2: 2.2427  Sterimol/B3: 5.53846
  Sterimol/B4: 11.3939  Sterimol/L: 15.2092 
 
 Surface and Volume Properties
  Accessible surface: 604.723  Positive charged surface: 319.147  Negative charged surface: 285.577  Volume: 323
  Hydrophobic surface: 359.203  Hydrophilic surface: 245.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00281079
ASINEX-ZINC02913687