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IFLAB-ZINC04504636

 MMsINC code: MMs02056325
Type: Neutral
Formula: C15H20BrNO3S
SMILES:   Brc1ccc(cc1)C(=O)N(CCCC)C1CCS(=O)(=O)C1
InChI:   InChI=1/C15H20BrNO3S/c1-2-3-9-17(14-8-10-21(19,20)11-14)15(18)12-4-6-13(16)7-5-12/h4-7,14H,2-3,8-11H2,1H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=192.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.299 g/mol  logS: -4.02139  SlogP: 2.8785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137998  Sterimol/B1: 2.93587  Sterimol/B2: 4.66261  Sterimol/B3: 5.00234
  Sterimol/B4: 6.3695  Sterimol/L: 15.2301 
 
 Surface and Volume Properties
  Accessible surface: 536.097  Positive charged surface: 269.274  Negative charged surface: 266.823  Volume: 301.375
  Hydrophobic surface: 422.192  Hydrophilic surface: 113.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.