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PUBCHEM-ZINC00334028

 MMsINC code: MMs02657220
Type: Neutral
Formula: C8H5BrN2O2S
SMILES:   Brc1sc(cc1)C1=CNC(=O)NC1=O
InChI:   InChI=1/C8H5BrN2O2S/c9-6-2-1-5(14-6)4-3-10-8(13)11-7(4)12/h1-3H,(H2,10,11,12,13)

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Potential Energy
Epot(MMFF94)=7.37666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.11 g/mol  logS: -3.39886  SlogP: 1.6909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618411  Sterimol/B1: 2.25951  Sterimol/B2: 3.32433  Sterimol/B3: 4.13681
  Sterimol/B4: 4.20416  Sterimol/L: 13.5489 
 
 Surface and Volume Properties
  Accessible surface: 397.636  Positive charged surface: 141.89  Negative charged surface: 255.746  Volume: 188.875
  Hydrophobic surface: 245.913  Hydrophilic surface: 151.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.