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


OTAVA-ZINC05374718

 MMsINC code: MMs02594718
Type: Neutral
Formula: C18H20N2O4S2
SMILES:   S1\C(=C\c2ccc(cc2)C(=O)NC(CC(C)C)C(O)=O)\C(=O)N(C)C1=S
InChI:   InChI=1/C18H20N2O4S2/c1-10(2)8-13(17(23)24)19-15(21)12-6-4-11(5-7-12)9-14-16(22)20(3)18(25)26-14/h4-7,9-10,13H,8H2,1-3H3,(H,19,21)(H,23,24)/b14-9+/t13-/m0/s1

Download   format file 
Drug Similarity  |  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)=78.8556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.5 g/mol  logS: -5.93934  SlogP: 2.7467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626783  Sterimol/B1: 2.22028  Sterimol/B2: 3.40069  Sterimol/B3: 4.05217
  Sterimol/B4: 8.10589  Sterimol/L: 17.7515 
 
 Surface and Volume Properties
  Accessible surface: 646.511  Positive charged surface: 351.957  Negative charged surface: 294.554  Volume: 353.125
  Hydrophobic surface: 351.582  Hydrophilic surface: 294.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02594719
OTAVA-ZINC05374718