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PUBCHEM-ZINC00725058

 MMsINC code: MMs02733527
Type: Neutral
Formula: C11H8BrCl2N3S
SMILES:   Brc1ccc(cc1)-c1nc(nc(SC)n1)C(Cl)Cl
InChI:   InChI=1/C11H8BrCl2N3S/c1-18-11-16-9(15-10(17-11)8(13)14)6-2-4-7(12)5-3-6/h2-5,8H,1H3

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Potential Energy
Epot(MMFF94)=20.4882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.082 g/mol  logS: -7.06606  SlogP: 4.5947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139132  Sterimol/B1: 2.63396  Sterimol/B2: 2.77515  Sterimol/B3: 2.9354
  Sterimol/B4: 7.59696  Sterimol/L: 15.2519 
 
 Surface and Volume Properties
  Accessible surface: 519.226  Positive charged surface: 168.469  Negative charged surface: 345.35  Volume: 266.375
  Hydrophobic surface: 317.458  Hydrophilic surface: 201.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.