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IFLAB-ZINC04941971

 MMsINC code: MMs02069120
Type: Neutral
Formula: C15H15BrN2O4S
SMILES:   Brc1oc(cc1)C(=O)Nc1ccc(N2S(=O)(=O)CCCC2)cc1
InChI:   InChI=1/C15H15BrN2O4S/c16-14-8-7-13(22-14)15(19)17-11-3-5-12(6-4-11)18-9-1-2-10-23(18,20)21/h3-8H,1-2,9-10H2,(H,17,19)

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Potential Energy
Epot(MMFF94)=67.0549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.265 g/mol  logS: -4.97403  SlogP: 3.2244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283882  Sterimol/B1: 2.87381  Sterimol/B2: 3.48422  Sterimol/B3: 3.93269
  Sterimol/B4: 4.82758  Sterimol/L: 18.4113 
 
 Surface and Volume Properties
  Accessible surface: 579.403  Positive charged surface: 280.159  Negative charged surface: 299.244  Volume: 305.875
  Hydrophobic surface: 471.981  Hydrophilic surface: 107.422
 
 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.