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IFLAB-ZINC02693167

 MMsINC code: MMs01994328
Type: Neutral
Formula: C10H7FN2O3S2
SMILES:   S(=O)(=O)(C1=CNC(=S)NC1=O)c1ccc(F)cc1
InChI:   InChI=1/C10H7FN2O3S2/c11-6-1-3-7(4-2-6)18(15,16)8-5-12-10(17)13-9(8)14/h1-5H,(H2,12,13,14,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.6059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.307 g/mol  logS: -3.94357  SlogP: 0.4451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154792  Sterimol/B1: 2.52251  Sterimol/B2: 4.0432  Sterimol/B3: 4.55886
  Sterimol/B4: 5.12833  Sterimol/L: 13.5407 
 
 Surface and Volume Properties
  Accessible surface: 432.652  Positive charged surface: 165.039  Negative charged surface: 267.612  Volume: 215.375
  Hydrophobic surface: 213.42  Hydrophilic surface: 219.232
 
 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
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Ions/Tautomers related molecules: no related molecules available.