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


ENAMINE-ZINC02648833

 MMsINC code: MMs01273969
Type: Neutral
Formula: C15H16N2O3S2
SMILES:   s1cc(nc1SC(C(=O)NCc1cc2OCOc2cc1)C)C
InChI:   InChI=1/C15H16N2O3S2/c1-9-7-21-15(17-9)22-10(2)14(18)16-6-11-3-4-12-13(5-11)20-8-19-12/h3-5,7,10H,6,8H2,1-2H3,(H,16,18)/t10-/m1/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)=70.0652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.436 g/mol  logS: -4.41382  SlogP: 3.24362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554115  Sterimol/B1: 3.66086  Sterimol/B2: 3.82513  Sterimol/B3: 4.40649
  Sterimol/B4: 4.74427  Sterimol/L: 19.1319 
 
 Surface and Volume Properties
  Accessible surface: 583.544  Positive charged surface: 340.835  Negative charged surface: 242.709  Volume: 299.125
  Hydrophobic surface: 405.283  Hydrophilic surface: 178.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.