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NANOSIN-ZINC01009460

 MMsINC code: MMs02193369
Type: Neutral
Formula: C14H12BrNO4S
SMILES:   Brc1ccc(NS(=O)(=O)c2cc(ccc2C)C(O)=O)cc1
InChI:   InChI=1/C14H12BrNO4S/c1-9-2-3-10(14(17)18)8-13(9)21(19,20)16-12-6-4-11(15)5-7-12/h2-8,16H,1H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.4456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.223 g/mol  logS: -4.26698  SlogP: 3.25652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.281589  Sterimol/B1: 2.24768  Sterimol/B2: 3.61849  Sterimol/B3: 5.08076
  Sterimol/B4: 8.49214  Sterimol/L: 12.1421 
 
 Surface and Volume Properties
  Accessible surface: 513.26  Positive charged surface: 221.417  Negative charged surface: 291.843  Volume: 281
  Hydrophobic surface: 343.793  Hydrophilic surface: 169.467
 
 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


MMs02193370
NANOSIN-ZINC01009460