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


PHARMEK-ZINC01258681

 MMsINC code: MMs02619386
Type: Neutral
Formula: C16H11NO4S2
SMILES:   S1\C(=C/c2oc(cc2)-c2ccc(cc2)C(OC)=O)\C(=O)N=C1S
InChI:   InChI=1/C16H11NO4S2/c1-20-15(19)10-4-2-9(3-5-10)12-7-6-11(21-12)8-13-14(18)17-16(22)23-13/h2-8H,1H3,(H,17,18,22)/b13-8-

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)=63.4114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.399 g/mol  logS: -6.91711  SlogP: 3.6333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00246531  Sterimol/B1: 2.37511  Sterimol/B2: 2.37528  Sterimol/B3: 5.57931
  Sterimol/B4: 6.24775  Sterimol/L: 17.9224 
 
 Surface and Volume Properties
  Accessible surface: 571.884  Positive charged surface: 295.45  Negative charged surface: 276.434  Volume: 297.625
  Hydrophobic surface: 367.281  Hydrophilic surface: 204.603
 
 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.