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IBS-ZINC05482799

 MMsINC code: MMs01952331
Type: Neutral
Formula: C15H17BrN2O3S
SMILES:   Brc1cc2c([nH]c(C(=O)N(C)C3CCS(=O)(=O)C3)c2C)cc1
InChI:   InChI=1/C15H17BrN2O3S/c1-9-12-7-10(16)3-4-13(12)17-14(9)15(19)18(2)11-5-6-22(20,21)8-11/h3-4,7,11,17H,5-6,8H2,1-2H3/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=46.6214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.282 g/mol  logS: -3.58048  SlogP: 2.49792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620015  Sterimol/B1: 2.04791  Sterimol/B2: 3.55903  Sterimol/B3: 3.86202
  Sterimol/B4: 6.56837  Sterimol/L: 16.8411 
 
 Surface and Volume Properties
  Accessible surface: 553.179  Positive charged surface: 257.015  Negative charged surface: 291.318  Volume: 303.25
  Hydrophobic surface: 422.669  Hydrophilic surface: 130.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.