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PUBCHEM-ZINC01135476

 MMsINC code: MMs02776926
Type: Neutral
Formula: C19H14BrNO5S2
SMILES:   Brc1cc(OC)c(OC)cc1\C=C\1/SC(=S)N(C/1=O)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C19H14BrNO5S2/c1-25-14-7-11(13(20)9-15(14)26-2)8-16-17(22)21(19(27)28-16)12-5-3-4-10(6-12)18(23)24/h3-9H,1-2H3,(H,23,24)/b16-8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.359 g/mol  logS: -7.22236  SlogP: 4.5703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595911  Sterimol/B1: 2.52106  Sterimol/B2: 4.41401  Sterimol/B3: 4.42161
  Sterimol/B4: 8.97535  Sterimol/L: 19.3524 
 
 Surface and Volume Properties
  Accessible surface: 664.539  Positive charged surface: 341.145  Negative charged surface: 323.394  Volume: 370.375
  Hydrophobic surface: 432.765  Hydrophilic surface: 231.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules


MMs02776927
PUBCHEM-ZINC01135476