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ASINEX-ZINC00969689

 MMsINC code: MMs00226622
Type: Neutral
Formula: C9H7BrN2O2S
SMILES:   Brc1ccc(NC2SC(=O)NC2=O)cc1
InChI:   InChI=1/C9H7BrN2O2S/c10-5-1-3-6(4-2-5)11-8-7(13)12-9(14)15-8/h1-4,8,11H,(H,12,13,14)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=30.1061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.137 g/mol  logS: -3.90902  SlogP: 2.1701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118154  Sterimol/B1: 2.59039  Sterimol/B2: 2.88604  Sterimol/B3: 4.55859
  Sterimol/B4: 4.5594  Sterimol/L: 12.9876 
 
 Surface and Volume Properties
  Accessible surface: 415.645  Positive charged surface: 161.024  Negative charged surface: 254.621  Volume: 205.625
  Hydrophobic surface: 235.338  Hydrophilic surface: 180.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.