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PUBCHEM-ZINC06252510

 MMsINC code: MMs03639857
Type: Neutral
Formula: C15H12BrN3S
SMILES:   Brc1ccc(cc1)CSc1[nH]nc(n1)-c1ccccc1
InChI:   InChI=1/C15H12BrN3S/c16-13-8-6-11(7-9-13)10-20-15-17-14(18-19-15)12-4-2-1-3-5-12/h1-9H,10H2,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=52.6052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.252 g/mol  logS: -7.15047  SlogP: 4.7929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043728  Sterimol/B1: 3.05459  Sterimol/B2: 3.61725  Sterimol/B3: 3.61915
  Sterimol/B4: 6.70176  Sterimol/L: 18.428 
 
 Surface and Volume Properties
  Accessible surface: 557.845  Positive charged surface: 254.156  Negative charged surface: 303.689  Volume: 287.25
  Hydrophobic surface: 440.605  Hydrophilic surface: 117.24
 
 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.