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CHEMDIV-ZINC03883169

 MMsINC code: MMs00917041
Type: Neutral
Formula: C15H14BrNO4S
SMILES:   Brc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(O)=O)cc1
InChI:   InChI=1/C15H14BrNO4S/c16-12-6-8-13(9-7-12)22(20,21)17-14(15(18)19)10-11-4-2-1-3-5-11/h1-9,14,17H,10H2,(H,18,19)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=38.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.25 g/mol  logS: -4.13846  SlogP: 2.42327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136393  Sterimol/B1: 2.90418  Sterimol/B2: 3.83705  Sterimol/B3: 4.47492
  Sterimol/B4: 5.61194  Sterimol/L: 15.9895 
 
 Surface and Volume Properties
  Accessible surface: 538.173  Positive charged surface: 234.342  Negative charged surface: 303.831  Volume: 300.125
  Hydrophobic surface: 408.498  Hydrophilic surface: 129.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00917042
CHEMDIV-ZINC03883169