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


AURORAFEINCHEMIE-ZINC05528906

 MMsINC code: MMs00476036
Type: Neutral
Formula: C14H17NO2S3
SMILES:   S1CC(N(C(SCC)=S)C1c1ccc(cc1)C)C(O)=O
InChI:   InChI=1/C14H17NO2S3/c1-3-19-14(18)15-11(13(16)17)8-20-12(15)10-6-4-9(2)5-7-10/h4-7,11-12H,3,8H2,1-2H3,(H,16,17)/t11-,12+/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)=135.695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.493 g/mol  logS: -5.76318  SlogP: 3.62912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150412  Sterimol/B1: 2.52744  Sterimol/B2: 3.19024  Sterimol/B3: 4.27135
  Sterimol/B4: 9.17303  Sterimol/L: 12.9586 
 
 Surface and Volume Properties
  Accessible surface: 523.076  Positive charged surface: 317.507  Negative charged surface: 205.569  Volume: 290.75
  Hydrophobic surface: 344.599  Hydrophilic surface: 178.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs00476037
AURORAFEINCHEMIE-ZINC05528906