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PUBCHEM-ZINC01070749

 MMsINC code: MMs02763952
Type: Neutral
Formula: C12H12BrNO3S2
SMILES:   Brc1ccc(S(=O)(=O)NCc2sccc2)cc1OC
InChI:   InChI=1/C12H12BrNO3S2/c1-17-12-7-10(4-5-11(12)13)19(15,16)14-8-9-3-2-6-18-9/h2-7,14H,8H2,1H3

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Potential Energy
Epot(MMFF94)=23.0836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.268 g/mol  logS: -3.9382  SlogP: 3.2641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131081  Sterimol/B1: 2.22424  Sterimol/B2: 4.59413  Sterimol/B3: 4.75056
  Sterimol/B4: 6.84219  Sterimol/L: 15.0767 
 
 Surface and Volume Properties
  Accessible surface: 531.868  Positive charged surface: 235.143  Negative charged surface: 296.725  Volume: 272.5
  Hydrophobic surface: 445.736  Hydrophilic surface: 86.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.