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CHEMBRIDGE-ZINC03888120

MMsINC code: MMs00756620

Type: Neutral
Formula: C10H12BrNO4S
SMILES:   Brc1ccc(S(=O)(=O)NC(C)C)cc1C(O)=O
InChI:   InChI=1/C10H12BrNO4S/c1-6(2)12-17(15,16)7-3-4-9(11)8(5-7)10(13)14/h3-6,12H,1-2H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=20.4995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.179 g/mol  logS: -2.93707  SlogP: 1.834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174485  Sterimol/B1: 3.34201  Sterimol/B2: 3.95074  Sterimol/B3: 4.61267
  Sterimol/B4: 5.38287  Sterimol/L: 12.6242 
 
 Surface and Volume Properties
  Accessible surface: 453.153  Positive charged surface: 211.114  Negative charged surface: 242.039  Volume: 236.875
  Hydrophobic surface: 254.866  Hydrophilic surface: 198.287
 
 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


MMs00756621
CHEMBRIDGE-ZINC03888120