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ASINEX-ZINC00820296

 MMsINC code: MMs00180730
Type: Neutral
Formula: C14H13BrN2O3S
SMILES:   Brc1ccccc1NS(=O)(=O)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C14H13BrN2O3S/c1-10(18)16-11-6-8-12(9-7-11)21(19,20)17-14-5-3-2-4-13(14)15/h2-9,17H,1H3,(H,16,18)

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Potential Energy
Epot(MMFF94)=60.8748 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: 0.123042  Sterimol/B1: 3.83284  Sterimol/B2: 4.19152  Sterimol/B3: 5.00127
  Sterimol/B4: 6.38925  Sterimol/L: 14.1158 
 
 Surface and Volume Properties
  Accessible surface: 530.738  Positive charged surface: 240.084  Negative charged surface: 290.654  Volume: 282.375
  Hydrophobic surface: 405.25  Hydrophilic surface: 125.488
 
 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.