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ENAMINE-ZINC03581166

 MMsINC code: MMs01517435
Type: Neutral
Formula: C16H16BrNO4S
SMILES:   Brc1ccc(S(=O)(=O)Nc2cc(ccc2C)C(OC)=O)cc1C
InChI:   InChI=1/C16H16BrNO4S/c1-10-4-5-12(16(19)22-3)9-15(10)18-23(20,21)13-6-7-14(17)11(2)8-13/h4-9,18H,1-3H3

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Potential Energy
Epot(MMFF94)=64.0336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.277 g/mol  logS: -4.83978  SlogP: 3.65334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218506  Sterimol/B1: 2.47388  Sterimol/B2: 3.1626  Sterimol/B3: 5.84209
  Sterimol/B4: 9.31837  Sterimol/L: 13.9183 
 
 Surface and Volume Properties
  Accessible surface: 565.997  Positive charged surface: 282.669  Negative charged surface: 283.328  Volume: 317.625
  Hydrophobic surface: 459.593  Hydrophilic surface: 106.404
 
 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.