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ENAMINE-ZINC03316125

 MMsINC code: MMs01366998
Type: Neutral
Formula: C15H13Br2NO4S
SMILES:   Brc1ccc(Br)cc1S(=O)(=O)NC(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C15H13Br2NO4S/c16-11-6-7-12(17)14(9-11)23(21,22)18-13(15(19)20)8-10-4-2-1-3-5-10/h1-7,9,13,18H,8H2,(H,19,20)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=48.3004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.146 g/mol  logS: -5.22885  SlogP: 3.18577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.348584  Sterimol/B1: 2.13378  Sterimol/B2: 4.3113  Sterimol/B3: 5.08966
  Sterimol/B4: 8.5633  Sterimol/L: 11.8908 
 
 Surface and Volume Properties
  Accessible surface: 521.955  Positive charged surface: 208.805  Negative charged surface: 313.15  Volume: 321.625
  Hydrophobic surface: 377.251  Hydrophilic surface: 144.704
 
 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


MMs01366999
ENAMINE-ZINC03316125