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


NANOSIN-ZINC01881892

 MMsINC code: MMs02199587
Type: Ionized
Formula: C14H17NO3S3
SMILES:   s1c2c([n+](CCCS(=O)(=O)[O-])c1\C=C(\SC)/C)cccc2
InChI:   InChI=1/C14H17NO3S3/c1-11(19-2)10-14-15(8-5-9-21(16,17)18)12-6-3-4-7-13(12)20-14/h3-4,6-7,10H,5,8-9H2,1-2H3/b11-10-

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)=35.1287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.492 g/mol  logS: -3.60944  SlogP: 3.1143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191472  Sterimol/B1: 2.66711  Sterimol/B2: 3.04942  Sterimol/B3: 5.57696
  Sterimol/B4: 9.01795  Sterimol/L: 13.0687 
 
 Surface and Volume Properties
  Accessible surface: 552.06  Positive charged surface: 255.338  Negative charged surface: 296.722  Volume: 299.125
  Hydrophobic surface: 397.97  Hydrophilic surface: 154.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  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:


MMs02199586
NANOSIN-ZINC01881892