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ASINEX-ZINC00864971

 MMsINC code: MMs00199226
Type: Neutral
Formula: C15H11BrN4O3S2
SMILES:   Brc1cc(cnc1)C(=O)Nc1ccc(S(=O)(=O)Nc2sccn2)cc1
InChI:   InChI=1/C15H11BrN4O3S2/c16-11-7-10(8-17-9-11)14(21)19-12-1-3-13(4-2-12)25(22,23)20-15-18-5-6-24-15/h1-9H,(H,18,20)(H,19,21)

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Potential Energy
Epot(MMFF94)=65.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.314 g/mol  logS: -4.32033  SlogP: 3.3537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040045  Sterimol/B1: 2.91942  Sterimol/B2: 3.83636  Sterimol/B3: 3.99377
  Sterimol/B4: 6.32358  Sterimol/L: 18.0597 
 
 Surface and Volume Properties
  Accessible surface: 597.579  Positive charged surface: 283.443  Negative charged surface: 314.136  Volume: 322.25
  Hydrophobic surface: 432.946  Hydrophilic surface: 164.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.