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ASINEX-ZINC04832053

 MMsINC code: MMs00375305
Type: Ionized
Formula: C14H11BrNO3S-
SMILES:   Brc1ccc(cc1)C(=O)Nc1sc(C)c(C)c1C(=O)[O-]
InChI:   InChI=1/C14H12BrNO3S/c1-7-8(2)20-13(11(7)14(18)19)16-12(17)9-3-5-10(15)6-4-9/h3-6H,1-2H3,(H,16,17)(H,18,19)/p-1

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Potential Energy
Epot(MMFF94)=38.4352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.216 g/mol  logS: -5.11398  SlogP: 2.74324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170694  Sterimol/B1: 2.45713  Sterimol/B2: 2.82284  Sterimol/B3: 3.64207
  Sterimol/B4: 5.68023  Sterimol/L: 16.2409 
 
 Surface and Volume Properties
  Accessible surface: 518.27  Positive charged surface: 217.884  Negative charged surface: 300.386  Volume: 276.25
  Hydrophobic surface: 411.125  Hydrophilic surface: 107.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00375304
ASINEX-ZINC04832053