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ENAMINE-ZINC03221625

 MMsINC code: MMs01313766
Type: Neutral
Formula: C17H13Br2NO4S
SMILES:   Brc1cc(NS(=O)(=O)c2ccc(Br)cc2)cc2c1oc(C)c2C(=O)C
InChI:   InChI=1/C17H13Br2NO4S/c1-9(21)16-10(2)24-17-14(16)7-12(8-15(17)19)20-25(22,23)13-5-3-11(18)4-6-13/h3-8,20H,1-2H3

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Potential Energy
Epot(MMFF94)=56.5067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.168 g/mol  logS: -7.29849  SlogP: 5.26962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229019  Sterimol/B1: 3.61083  Sterimol/B2: 5.26738  Sterimol/B3: 6.13251
  Sterimol/B4: 6.20054  Sterimol/L: 13.4707 
 
 Surface and Volume Properties
  Accessible surface: 622.776  Positive charged surface: 219.159  Negative charged surface: 399.434  Volume: 347.25
  Hydrophobic surface: 502.69  Hydrophilic surface: 120.086
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.