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PUBCHEM-ZINC00991348

 MMsINC code: MMs02751375
Type: Neutral
Formula: C15H14BrNO4S
SMILES:   Brc1ccc(NS(=O)(=O)c2cc(cc(C)c2C)C(O)=O)cc1
InChI:   InChI=1/C15H14BrNO4S/c1-9-7-11(15(18)19)8-14(10(9)2)22(20,21)17-13-5-3-12(16)4-6-13/h3-8,17H,1-2H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=55.4036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.25 g/mol  logS: -4.7409  SlogP: 3.56494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293387  Sterimol/B1: 3.10707  Sterimol/B2: 3.33307  Sterimol/B3: 6.02845
  Sterimol/B4: 7.33662  Sterimol/L: 12.5789 
 
 Surface and Volume Properties
  Accessible surface: 536.798  Positive charged surface: 238.76  Negative charged surface: 298.037  Volume: 296.75
  Hydrophobic surface: 369.509  Hydrophilic surface: 167.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02751376
PUBCHEM-ZINC00991348