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PUBCHEM-ZINC01207913

 MMsINC code: MMs02788066
Type: Neutral
Formula: C19H18BrNO5S
SMILES:   Brc1cc(NS(=O)(=O)c2ccc(cc2)C)cc2c1oc(C)c2C(OCC)=O
InChI:   InChI=1/C19H18BrNO5S/c1-4-25-19(22)17-12(3)26-18-15(17)9-13(10-16(18)20)21-27(23,24)14-7-5-11(2)6-8-14/h5-10,21H,4H2,1-3H3

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Potential Energy
Epot(MMFF94)=57.1627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.325 g/mol  logS: -7.07869  SlogP: 4.78964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233359  Sterimol/B1: 2.55749  Sterimol/B2: 4.13052  Sterimol/B3: 6.16872
  Sterimol/B4: 9.12443  Sterimol/L: 15.4046 
 
 Surface and Volume Properties
  Accessible surface: 670.409  Positive charged surface: 326.271  Negative charged surface: 339.282  Volume: 363
  Hydrophobic surface: 527.975  Hydrophilic surface: 142.434
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.