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ASINEX-ZINC00195290

 MMsINC code: MMs00089889
Type: Ionized
Formula: C10H8BrN2O2S-
SMILES:   Brc1cc2[nH]c(SCCC(=O)[O-])nc2cc1
InChI:   InChI=1/C10H9BrN2O2S/c11-6-1-2-7-8(5-6)13-10(12-7)16-4-3-9(14)15/h1-2,5H,3-4H2,(H,12,13)(H,14,15)/p-1

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Potential Energy
Epot(MMFF94)=8.3844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.156 g/mol  logS: -4.65632  SlogP: 1.5575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103496  Sterimol/B1: 2.37371  Sterimol/B2: 2.37436  Sterimol/B3: 2.73783
  Sterimol/B4: 5.26976  Sterimol/L: 16.521 
 
 Surface and Volume Properties
  Accessible surface: 464.369  Positive charged surface: 195.815  Negative charged surface: 268.554  Volume: 223.75
  Hydrophobic surface: 280.927  Hydrophilic surface: 183.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00089888
ASINEX-ZINC00195290