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IFLAB-ZINC04275708

 MMsINC code: MMs02034379
Type: Neutral
Formula: C12H10BrNO3S2
SMILES:   Brc1sc(cc1)C(=O)Nc1sccc1C(OCC)=O
InChI:   InChI=1/C12H10BrNO3S2/c1-2-17-12(16)7-5-6-18-11(7)14-10(15)8-3-4-9(13)19-8/h3-6H,2H2,1H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=38.0695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.252 g/mol  logS: -5.23714  SlogP: 4.0011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00784495  Sterimol/B1: 2.37734  Sterimol/B2: 2.38316  Sterimol/B3: 4.26698
  Sterimol/B4: 7.73207  Sterimol/L: 15.2291 
 
 Surface and Volume Properties
  Accessible surface: 536.958  Positive charged surface: 222.08  Negative charged surface: 314.877  Volume: 270.25
  Hydrophobic surface: 451.833  Hydrophilic surface: 85.125
 
 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.