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IBS-ZINC02403283

 MMsINC code: MMs01852662
Type: Neutral
Formula: C18H14BrN3OS2
SMILES:   Brc1ccc(-n2nc(c3cc(sc23)C(=O)NCc2sccc2)C)cc1
InChI:   InChI=1/C18H14BrN3OS2/c1-11-15-9-16(17(23)20-10-14-3-2-8-24-14)25-18(15)22(21-11)13-6-4-12(19)5-7-13/h2-9H,10H2,1H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=78.8967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.366 g/mol  logS: -7.08112  SlogP: 5.41582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318037  Sterimol/B1: 2.11066  Sterimol/B2: 3.07825  Sterimol/B3: 4.1456
  Sterimol/B4: 11.4798  Sterimol/L: 16.1141 
 
 Surface and Volume Properties
  Accessible surface: 649.189  Positive charged surface: 260.027  Negative charged surface: 383.485  Volume: 349.875
  Hydrophobic surface: 586.806  Hydrophilic surface: 62.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.