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SPECS-ZINC04667069

 MMsINC code: MMs03943005
Type: Neutral
Formula: C17H18BrNO3S
SMILES:   Brc1ccc(S(=O)(=O)N2c3c(CC2C)cccc3)cc1OCC
InChI:   InChI=1/C17H18BrNO3S/c1-3-22-17-11-14(8-9-15(17)18)23(20,21)19-12(2)10-13-6-4-5-7-16(13)19/h4-9,11-12H,3,10H2,1-2H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=76.7789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.305 g/mol  logS: -5.10136  SlogP: 3.98767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11316  Sterimol/B1: 2.84149  Sterimol/B2: 4.20011  Sterimol/B3: 5.09816
  Sterimol/B4: 6.95994  Sterimol/L: 15.2412 
 
 Surface and Volume Properties
  Accessible surface: 574.115  Positive charged surface: 294.132  Negative charged surface: 279.983  Volume: 324.875
  Hydrophobic surface: 486.719  Hydrophilic surface: 87.396
 
 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.