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ENAMINE-ZINC03287780

 MMsINC code: MMs01351479
Type: Neutral
Formula: C18H14BrNO4S2
SMILES:   Brc1ccc(S(=O)(=O)Nc2ccc(cc2)C(OCc2sccc2)=O)cc1
InChI:   InChI=1/C18H14BrNO4S2/c19-14-5-9-17(10-6-14)26(22,23)20-15-7-3-13(4-8-15)18(21)24-12-16-2-1-11-25-16/h1-11,20H,12H2

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Potential Energy
Epot(MMFF94)=59.5322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.349 g/mol  logS: -6.09341  SlogP: 4.9348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109956  Sterimol/B1: 3.82268  Sterimol/B2: 4.52671  Sterimol/B3: 5.13341
  Sterimol/B4: 6.08488  Sterimol/L: 16.9033 
 
 Surface and Volume Properties
  Accessible surface: 649.572  Positive charged surface: 269.442  Negative charged surface: 380.13  Volume: 351.25
  Hydrophobic surface: 524.135  Hydrophilic surface: 125.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.