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


PUBCHEM-ZINC02016054

 MMsINC code: MMs02852181
Type: Neutral
Formula: C12H13NO3S3
SMILES:   S1CCC(NC(=O)C(SC(=O)c2sccc2)C)C1=O
InChI:   InChI=1/C12H13NO3S3/c1-7(19-12(16)9-3-2-5-17-9)10(14)13-8-4-6-18-11(8)15/h2-3,5,7-8H,4,6H2,1H3,(H,13,14)/t7-,8+/m0/s1

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)=52.3006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.438 g/mol  logS: -4.77388  SlogP: 2.1583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318321  Sterimol/B1: 2.1212  Sterimol/B2: 2.56699  Sterimol/B3: 3.79988
  Sterimol/B4: 6.07903  Sterimol/L: 17.168 
 
 Surface and Volume Properties
  Accessible surface: 527.58  Positive charged surface: 251.704  Negative charged surface: 275.876  Volume: 265.25
  Hydrophobic surface: 334.441  Hydrophilic surface: 193.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.