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ASINEX-ZINC03012081

 MMsINC code: MMs00283370
Type: Neutral
Formula: C14H8BrClN2S
SMILES:   Brc1ccc(cc1)-c1sc(nn1)-c1ccc(Cl)cc1
InChI:   InChI=1/C14H8BrClN2S/c15-11-5-1-9(2-6-11)13-17-18-14(19-13)10-3-7-12(16)8-4-10/h1-8H

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Potential Energy
Epot(MMFF94)=60.9057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.655 g/mol  logS: -7.91735  SlogP: 5.288  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.66863e-07  Sterimol/B1: 2.1784  Sterimol/B2: 2.1916  Sterimol/B3: 2.49427
  Sterimol/B4: 5.07335  Sterimol/L: 18.6757 
 
 Surface and Volume Properties
  Accessible surface: 512.446  Positive charged surface: 166.855  Negative charged surface: 345.59  Volume: 271.625
  Hydrophobic surface: 465.064  Hydrophilic surface: 47.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.