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ASINEX-ZINC00834064

 MMsINC code: MMs00186199
Type: Neutral
Formula: C14H13BrN2O3S
SMILES:   Brc1ccc(S(=O)(=O)Nc2cc(NC(=O)C)ccc2)cc1
InChI:   InChI=1/C14H13BrN2O3S/c1-10(18)16-12-3-2-4-13(9-12)17-21(19,20)14-7-5-11(15)6-8-14/h2-9,17H,1H3,(H,16,18)

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Potential Energy
Epot(MMFF94)=49.3223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.239 g/mol  logS: -4.34656  SlogP: 3.2083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221449  Sterimol/B1: 3.71986  Sterimol/B2: 4.25434  Sterimol/B3: 4.81855
  Sterimol/B4: 6.76185  Sterimol/L: 13.2301 
 
 Surface and Volume Properties
  Accessible surface: 538.888  Positive charged surface: 242.955  Negative charged surface: 295.933  Volume: 284.5
  Hydrophobic surface: 408.22  Hydrophilic surface: 130.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.