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PUBCHEM-ZINC05741530

 MMsINC code: MMs03368307
Type: Neutral
Formula: C6H6BrN3O2S
SMILES:   Brc1sc(nc1)NC(=O)C(=O)NC
InChI:   InChI=1/C6H6BrN3O2S/c1-8-4(11)5(12)10-6-9-2-3(7)13-6/h2H,1H3,(H,8,11)(H,9,10,12)

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Potential Energy
Epot(MMFF94)=29.2604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.103 g/mol  logS: -2.63256  SlogP: 0.5901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00741499  Sterimol/B1: 2.37501  Sterimol/B2: 2.37538  Sterimol/B3: 3.39922
  Sterimol/B4: 3.901  Sterimol/L: 14.1855 
 
 Surface and Volume Properties
  Accessible surface: 404.37  Positive charged surface: 215.807  Negative charged surface: 188.563  Volume: 181.625
  Hydrophobic surface: 265.876  Hydrophilic surface: 138.494
 
 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.