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NCID-ZINC01634945

 MMsINC code: MMs02278829
Type: Neutral
Formula: C15H14O5S2
SMILES:   S(C)C1=CC2=C(C=C(SC)C1=O)C(=O)C(OC)=C(OC)C2=O
InChI:   InChI=1/C15H14O5S2/c1-19-14-11(16)7-5-9(21-3)13(18)10(22-4)6-8(7)12(17)15(14)20-2/h5-6H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.28 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.404 g/mol  logS: -5.21241  SlogP: 2.0157  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0596023  Sterimol/B1: 2.4226  Sterimol/B2: 4.16588  Sterimol/B3: 4.31334
  Sterimol/B4: 8.6786  Sterimol/L: 12.5734 
 
 Surface and Volume Properties
  Accessible surface: 533.653  Positive charged surface: 326.391  Negative charged surface: 207.262  Volume: 290.375
  Hydrophobic surface: 356.683  Hydrophilic surface: 176.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.