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


OTAVA-ZINC05371696

 MMsINC code: MMs02592939
Type: Neutral
Formula: C19H15NO3S2
SMILES:   S1\C(=C\c2ccc(cc2)C(O)=O)\C(=O)N(c2cc(ccc2C)C)C1=S
InChI:   InChI=1/C19H15NO3S2/c1-11-3-4-12(2)15(9-11)20-17(21)16(25-19(20)24)10-13-5-7-14(8-6-13)18(22)23/h3-10H,1-2H3,(H,22,23)/b16-10-

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)=115.878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.465 g/mol  logS: -6.6656  SlogP: 4.40744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572671  Sterimol/B1: 2.23784  Sterimol/B2: 4.11992  Sterimol/B3: 4.32993
  Sterimol/B4: 6.57122  Sterimol/L: 18.1608 
 
 Surface and Volume Properties
  Accessible surface: 595.516  Positive charged surface: 285.259  Negative charged surface: 310.257  Volume: 329.875
  Hydrophobic surface: 381.122  Hydrophilic surface: 214.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02592940
OTAVA-ZINC05371696