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PUBCHEM-ZINC00334554

 MMsINC code: MMs02657437
Type: Neutral
Formula: C8H5BrN2O2S
SMILES:   Brc1cc(sc1)C1=CNC(=O)NC1=O
InChI:   InChI=1/C8H5BrN2O2S/c9-4-1-6(14-3-4)5-2-10-8(13)11-7(5)12/h1-3H,(H2,10,11,12,13)

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Potential Energy
Epot(MMFF94)=5.19969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.11 g/mol  logS: -3.0876  SlogP: 1.6909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663239  Sterimol/B1: 2.85915  Sterimol/B2: 3.37793  Sterimol/B3: 4.10357
  Sterimol/B4: 4.12043  Sterimol/L: 12.9133 
 
 Surface and Volume Properties
  Accessible surface: 394.584  Positive charged surface: 138.319  Negative charged surface: 256.265  Volume: 187.5
  Hydrophobic surface: 242.574  Hydrophilic surface: 152.01
 
 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.