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


ENAMINE-ZINC03248128

 MMsINC code: MMs01329046
Type: Neutral
Formula: C15H17NO3S2
SMILES:   s1c(NC(=O)Cc2ccsc2)c(cc1CC)C(OCC)=O
InChI:   InChI=1/C15H17NO3S2/c1-3-11-8-12(15(18)19-4-2)14(21-11)16-13(17)7-10-5-6-20-9-10/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,17)

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)=52.6972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.437 g/mol  logS: -4.2592  SlogP: 3.72984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521963  Sterimol/B1: 2.49899  Sterimol/B2: 2.78615  Sterimol/B3: 4.41996
  Sterimol/B4: 9.56755  Sterimol/L: 16.425 
 
 Surface and Volume Properties
  Accessible surface: 580.399  Positive charged surface: 349.954  Negative charged surface: 230.445  Volume: 297.5
  Hydrophobic surface: 474.496  Hydrophilic surface: 105.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.