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


OTAVA-ZINC01276841

 MMsINC code: MMs02559884
Type: Neutral
Formula: C18H21NO3S2
SMILES:   S1\C(=C\c2ccc(cc2)C(C)C)\C(=O)N(CC(OC(C)C)=O)C1=S
InChI:   InChI=1/C18H21NO3S2/c1-11(2)14-7-5-13(6-8-14)9-15-17(21)19(18(23)24-15)10-16(20)22-12(3)4/h5-9,11-12H,10H2,1-4H3/b15-9+

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)=67.4355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.502 g/mol  logS: -6.8049  SlogP: 3.9628  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0614475  Sterimol/B1: 3.23788  Sterimol/B2: 4.09917  Sterimol/B3: 4.25994
  Sterimol/B4: 7.33221  Sterimol/L: 16.845 
 
 Surface and Volume Properties
  Accessible surface: 634.557  Positive charged surface: 358.823  Negative charged surface: 275.733  Volume: 341.5
  Hydrophobic surface: 396.343  Hydrophilic surface: 238.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.