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CHEMBRIDGE-ZINC00726822

 MMsINC code: MMs00642439
Type: Neutral
Formula: C14H12BrNO3S
SMILES:   Brc1cc(ccc1)C(=O)Nc1sc(C)c(C)c1C(O)=O
InChI:   InChI=1/C14H12BrNO3S/c1-7-8(2)20-13(11(7)14(18)19)16-12(17)9-4-3-5-10(15)6-9/h3-6H,1-2H3,(H,16,17)(H,18,19)

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Potential Energy
Epot(MMFF94)=65.095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.224 g/mol  logS: -4.85353  SlogP: 4.07794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148067  Sterimol/B1: 2.86581  Sterimol/B2: 2.87601  Sterimol/B3: 4.23473
  Sterimol/B4: 5.44762  Sterimol/L: 14.8172 
 
 Surface and Volume Properties
  Accessible surface: 533.568  Positive charged surface: 224.293  Negative charged surface: 309.275  Volume: 277.125
  Hydrophobic surface: 415.634  Hydrophilic surface: 117.934
 
 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


MMs00642440
CHEMBRIDGE-ZINC00726822