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ENAMINE-ZINC06879448

 MMsINC code: MMs01708370
Type: Neutral
Formula: C14H12BrNO2S
SMILES:   Brc1cc(S(=O)(=O)N2CCc3c2cccc3)ccc1
InChI:   InChI=1/C14H12BrNO2S/c15-12-5-3-6-13(10-12)19(17,18)16-9-8-11-4-1-2-7-14(11)16/h1-7,10H,8-9H2

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Potential Energy
Epot(MMFF94)=52.1029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.225 g/mol  logS: -4.39656  SlogP: 3.20047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142437  Sterimol/B1: 2.68973  Sterimol/B2: 4.03169  Sterimol/B3: 4.83249
  Sterimol/B4: 6.04834  Sterimol/L: 12.3562 
 
 Surface and Volume Properties
  Accessible surface: 492.9  Positive charged surface: 216.408  Negative charged surface: 276.492  Volume: 264.875
  Hydrophobic surface: 440.193  Hydrophilic surface: 52.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.