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ASINEX-ZINC00094158

 MMsINC code: MMs00073779
Type: Neutral
Formula: C10H9BrN2O2S
SMILES:   Brc1cc2[nH]c(SC(C(O)=O)C)nc2cc1
InChI:   InChI=1/C10H9BrN2O2S/c1-5(9(14)15)16-10-12-7-3-2-6(11)4-8(7)13-10/h2-5H,1H3,(H,12,13)(H,14,15)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=25.0736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.164 g/mol  logS: -4.84116  SlogP: 2.8906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381847  Sterimol/B1: 2.375  Sterimol/B2: 3.15051  Sterimol/B3: 3.76393
  Sterimol/B4: 4.84694  Sterimol/L: 15.5596 
 
 Surface and Volume Properties
  Accessible surface: 452.378  Positive charged surface: 201.635  Negative charged surface: 250.743  Volume: 223.875
  Hydrophobic surface: 263.925  Hydrophilic surface: 188.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00073780
ASINEX-ZINC00094158