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


OTAVA-ZINC01277037

 MMsINC code: MMs02559911
Type: Neutral
Formula: C18H15NO3S2
SMILES:   S1\C(=C\c2c3c(ccc2)cccc3)\C(=O)N(C(C(OC)=O)C)C1=S
InChI:   InChI=1/C18H15NO3S2/c1-11(17(21)22-2)19-16(20)15(24-18(19)23)10-13-8-5-7-12-6-3-4-9-14(12)13/h3-11H,1-2H3/b15-10-/t11-/m0/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)=122.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.454 g/mol  logS: -6.85121  SlogP: 3.6025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534954  Sterimol/B1: 2.38404  Sterimol/B2: 4.13764  Sterimol/B3: 5.32136
  Sterimol/B4: 5.66172  Sterimol/L: 17.6928 
 
 Surface and Volume Properties
  Accessible surface: 567.729  Positive charged surface: 290.635  Negative charged surface: 266.742  Volume: 317.25
  Hydrophobic surface: 408.858  Hydrophilic surface: 158.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.