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PUBCHEM-ZINC02532442

 MMsINC code: MMs02895910
Type: Neutral
Formula: C8H4Br3ClN2OS
SMILES:   Brc1cc(Br)cc(Br)c1NC(=S)NC(Cl)=O
InChI:   InChI=1/C8H4Br3ClN2OS/c9-3-1-4(10)6(5(11)2-3)13-8(16)14-7(12)15/h1-2H,(H2,13,14,15,16)

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Potential Energy
Epot(MMFF94)=83.2122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.364 g/mol  logS: -7.14287  SlogP: 4.6193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685579  Sterimol/B1: 3.47537  Sterimol/B2: 3.55764  Sterimol/B3: 4.19613
  Sterimol/B4: 5.61597  Sterimol/L: 14.9285 
 
 Surface and Volume Properties
  Accessible surface: 484.681  Positive charged surface: 83.9605  Negative charged surface: 400.721  Volume: 257.375
  Hydrophobic surface: 301.929  Hydrophilic surface: 182.752
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.