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


ENAMINE-ZINC06087102

 MMsINC code: MMs01655542
Type: Neutral
Formula: C19H18N2O3S2
SMILES:   s1c2cc(ccc2nc1)C(OCC(=O)NCCSCc1ccccc1)=O
InChI:   InChI=1/C19H18N2O3S2/c22-18(20-8-9-25-12-14-4-2-1-3-5-14)11-24-19(23)15-6-7-16-17(10-15)26-13-21-16/h1-7,10,13H,8-9,11-12H2,(H,20,22)

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)=76.8561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.496 g/mol  logS: -5.38407  SlogP: 3.7691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166417  Sterimol/B1: 3.159  Sterimol/B2: 3.61714  Sterimol/B3: 3.61897
  Sterimol/B4: 5.23452  Sterimol/L: 24.6279 
 
 Surface and Volume Properties
  Accessible surface: 691.509  Positive charged surface: 406.994  Negative charged surface: 284.515  Volume: 351.375
  Hydrophobic surface: 510.789  Hydrophilic surface: 180.72
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.