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PUBCHEM-ZINC05729499

 MMsINC code: MMs03361740
Type: Neutral
Formula: C12H8BrN3O2S2
SMILES:   Brc1cc(NS(=O)(=O)c2cc3nsnc3cc2)ccc1
InChI:   InChI=1/C12H8BrN3O2S2/c13-8-2-1-3-9(6-8)16-20(17,18)10-4-5-11-12(7-10)15-19-14-11/h1-7,16H

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Potential Energy
Epot(MMFF94)=49.5926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.251 g/mol  logS: -4.64686  SlogP: 3.2546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253191  Sterimol/B1: 2.41861  Sterimol/B2: 3.16116  Sterimol/B3: 6.10619
  Sterimol/B4: 6.13456  Sterimol/L: 13.2301 
 
 Surface and Volume Properties
  Accessible surface: 489.006  Positive charged surface: 213.463  Negative charged surface: 275.543  Volume: 263.625
  Hydrophobic surface: 290.285  Hydrophilic surface: 198.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.