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IFLAB-ZINC04136649

 MMsINC code: MMs02020251
Type: Neutral
Formula: C9H9BrN2OS
SMILES:   Brc1c2nc(S(=O)CC)[nH]c2ccc1
InChI:   InChI=1/C9H9BrN2OS/c1-2-14(13)9-11-7-5-3-4-6(10)8(7)12-9/h3-5H,2H2,1H3,(H,11,12)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=38.8867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.154 g/mol  logS: -4.11409  SlogP: 2.4529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446887  Sterimol/B1: 2.45441  Sterimol/B2: 3.62516  Sterimol/B3: 4.16787
  Sterimol/B4: 5.18632  Sterimol/L: 12.7649 
 
 Surface and Volume Properties
  Accessible surface: 429.972  Positive charged surface: 216.701  Negative charged surface: 213.271  Volume: 205.75
  Hydrophobic surface: 323.326  Hydrophilic surface: 106.646
 
 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.