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PUBCHEM-ZINC06505898

 MMsINC code: MMs03775007
Type: Neutral
Formula: C16H16BrNO4S
SMILES:   Brc1cc2c(cc(OCC(=O)NC3CCS(=O)(=O)C3)cc2)cc1
InChI:   InChI=1/C16H16BrNO4S/c17-13-3-1-12-8-15(4-2-11(12)7-13)22-9-16(19)18-14-5-6-23(20,21)10-14/h1-4,7-8,14H,5-6,9-10H2,(H,18,19)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=66.1507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.277 g/mol  logS: -5.03788  SlogP: 2.2844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252132  Sterimol/B1: 2.53593  Sterimol/B2: 3.58373  Sterimol/B3: 3.59655
  Sterimol/B4: 5.71309  Sterimol/L: 19.697 
 
 Surface and Volume Properties
  Accessible surface: 597.543  Positive charged surface: 276.563  Negative charged surface: 309.909  Volume: 311.875
  Hydrophobic surface: 467.351  Hydrophilic surface: 130.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.