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IBS-ZINC00548876

 MMsINC code: MMs01753436
Type: Neutral
Formula: C13H10BrNO3S
SMILES:   Brc1ccc(cc1)C(=O)Nc1sc(cc1C(O)=O)C
InChI:   InChI=1/C13H10BrNO3S/c1-7-6-10(13(17)18)12(19-7)15-11(16)8-2-4-9(14)5-3-8/h2-6H,1H3,(H,15,16)(H,17,18)

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Potential Energy
Epot(MMFF94)=50.0852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.197 g/mol  logS: -4.69306  SlogP: 3.76952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00409636  Sterimol/B1: 2.19391  Sterimol/B2: 2.42486  Sterimol/B3: 2.51223
  Sterimol/B4: 7.30551  Sterimol/L: 16.2847 
 
 Surface and Volume Properties
  Accessible surface: 505.323  Positive charged surface: 213.59  Negative charged surface: 291.733  Volume: 257.625
  Hydrophobic surface: 385.036  Hydrophilic surface: 120.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules


MMs01753437
IBS-ZINC00548876