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PUBCHEM-ZINC00394161

 MMsINC code: MMs02672671
Type: Neutral
Formula: C12H10BrNO2S
SMILES:   Brc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChI:   InChI=1/C12H10BrNO2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,14H2

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Potential Energy
Epot(MMFF94)=55.0524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.187 g/mol  logS: -4.1607  SlogP: 2.8641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152468  Sterimol/B1: 2.42105  Sterimol/B2: 4.40078  Sterimol/B3: 4.48647
  Sterimol/B4: 4.82634  Sterimol/L: 13.9863 
 
 Surface and Volume Properties
  Accessible surface: 466.712  Positive charged surface: 186.155  Negative charged surface: 280.557  Volume: 238.875
  Hydrophobic surface: 347.054  Hydrophilic surface: 119.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.