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ENAMINE-ZINC03170045

 MMsINC code: MMs01293904
Type: Neutral
Formula: C18H16BrNO4S
SMILES:   Brc1cc(NS(=O)(=O)c2ccc(cc2)C)cc2c1oc(C)c2C(=O)C
InChI:   InChI=1/C18H16BrNO4S/c1-10-4-6-14(7-5-10)25(22,23)20-13-8-15-17(11(2)21)12(3)24-18(15)16(19)9-13/h4-9,20H,1-3H3

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Potential Energy
Epot(MMFF94)=54.3389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.299 g/mol  logS: -6.68202  SlogP: 4.81554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21615  Sterimol/B1: 2.13414  Sterimol/B2: 3.39495  Sterimol/B3: 5.46682
  Sterimol/B4: 9.29674  Sterimol/L: 13.3256 
 
 Surface and Volume Properties
  Accessible surface: 608.255  Positive charged surface: 283.583  Negative charged surface: 322.358  Volume: 337.375
  Hydrophobic surface: 489.378  Hydrophilic surface: 118.877
 
 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.