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


ENAMINE-ZINC03263241

 MMsINC code: MMs01337984
Type: Tautomer
Formula: C17H14N2O3S2
SMILES:   S1\C(=C/c2sccc2)\C(=O)N(CCNC(=O)c2ccccc2)C1=O
InChI:   InChI=1/C17H14N2O3S2/c20-15(12-5-2-1-3-6-12)18-8-9-19-16(21)14(24-17(19)22)11-13-7-4-10-23-13/h1-7,10-11H,8-9H2,(H,18,20)/b14-11+

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)=62.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.442 g/mol  logS: -4.73181  SlogP: 3.2144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541876  Sterimol/B1: 3.43449  Sterimol/B2: 4.33314  Sterimol/B3: 4.47949
  Sterimol/B4: 6.88298  Sterimol/L: 17.4741 
 
 Surface and Volume Properties
  Accessible surface: 591.656  Positive charged surface: 283.427  Negative charged surface: 308.229  Volume: 313.75
  Hydrophobic surface: 438.783  Hydrophilic surface: 152.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:  
   
Parent related molecule:


MMs01337983
ENAMINE-ZINC03263241