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PUBCHEM-ZINC05132631

 MMsINC code: MMs03207585
Type: Neutral
Formula: C15H14BrNO4S
SMILES:   Brc1ccccc1NS(=O)(=O)c1cc(cc(C)c1C)C(O)=O
InChI:   InChI=1/C15H14BrNO4S/c1-9-7-11(15(18)19)8-14(10(9)2)22(20,21)17-13-6-4-3-5-12(13)16/h3-8,17H,1-2H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0887 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: 0.194253  Sterimol/B1: 2.29711  Sterimol/B2: 3.07359  Sterimol/B3: 6.06496
  Sterimol/B4: 7.09617  Sterimol/L: 12.6726 
 
 Surface and Volume Properties
  Accessible surface: 529.688  Positive charged surface: 224.107  Negative charged surface: 305.58  Volume: 294.625
  Hydrophobic surface: 370.512  Hydrophilic surface: 159.176
 
 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


MMs03207586
PUBCHEM-ZINC05132631