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PUBCHEM-ZINC01120495

 MMsINC code: MMs02774226
Type: Neutral
Formula: C16H16BrNO3S
SMILES:   Brc1cc(S(=O)(=O)N2c3c(CC2C)cccc3)c(OC)cc1
InChI:   InChI=1/C16H16BrNO3S/c1-11-9-12-5-3-4-6-14(12)18(11)22(19,20)16-10-13(17)7-8-15(16)21-2/h3-8,10-11H,9H2,1-2H3/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=74.3239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.278 g/mol  logS: -4.77415  SlogP: 3.59757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190993  Sterimol/B1: 2.49338  Sterimol/B2: 2.90037  Sterimol/B3: 4.75966
  Sterimol/B4: 9.20424  Sterimol/L: 12.4677 
 
 Surface and Volume Properties
  Accessible surface: 538.487  Positive charged surface: 270.045  Negative charged surface: 268.442  Volume: 307.125
  Hydrophobic surface: 477.549  Hydrophilic surface: 60.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.