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PUBCHEM-ZINC04663916

 MMsINC code: MMs03149590
Type: Neutral
Formula: C14H10Br2N2S
SMILES:   Brc1ccc(cc1)CSc1[nH]c2cc(Br)ccc2n1
InChI:   InChI=1/C14H10Br2N2S/c15-10-3-1-9(2-4-10)8-19-14-17-12-6-5-11(16)7-13(12)18-14/h1-7H,8H2,(H,17,18)

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Potential Energy
Epot(MMFF94)=34.024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.122 g/mol  logS: -7.3764  SlogP: 5.6466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501987  Sterimol/B1: 2.42092  Sterimol/B2: 3.88204  Sterimol/B3: 4.04265
  Sterimol/B4: 4.81568  Sterimol/L: 19.2831 
 
 Surface and Volume Properties
  Accessible surface: 558.404  Positive charged surface: 211.746  Negative charged surface: 346.657  Volume: 289.75
  Hydrophobic surface: 466.44  Hydrophilic surface: 91.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.