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PUBCHEM-ZINC05531122

 MMsINC code: MMs03299894
Type: Neutral
Formula: C9H9BrN2OS
SMILES:   Brc1cc2[nH]c(SCCO)nc2cc1
InChI:   InChI=1/C9H9BrN2OS/c10-6-1-2-7-8(5-6)12-9(11-7)14-4-3-13/h1-2,5,13H,3-4H2,(H,11,12)

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Potential Energy
Epot(MMFF94)=20.8365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.154 g/mol  logS: -4.31557  SlogP: 2.4098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115211  Sterimol/B1: 2.37407  Sterimol/B2: 2.37625  Sterimol/B3: 2.73285
  Sterimol/B4: 5.26483  Sterimol/L: 15.5067 
 
 Surface and Volume Properties
  Accessible surface: 439.599  Positive charged surface: 223.495  Negative charged surface: 216.104  Volume: 207.375
  Hydrophobic surface: 297.777  Hydrophilic surface: 141.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.