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PUBCHEM-ZINC00641352

 MMsINC code: MMs02718390
Type: Neutral
Formula: C13H10Br2N2S
SMILES:   Brc1cc(NC(=S)Nc2ccccc2)ccc1Br
InChI:   InChI=1/C13H10Br2N2S/c14-11-7-6-10(8-12(11)15)17-13(18)16-9-4-2-1-3-5-9/h1-8H,(H2,16,17,18)

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Potential Energy
Epot(MMFF94)=119.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.111 g/mol  logS: -6.64947  SlogP: 5.0205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620831  Sterimol/B1: 2.99164  Sterimol/B2: 4.09067  Sterimol/B3: 4.14674
  Sterimol/B4: 4.43619  Sterimol/L: 15.7861 
 
 Surface and Volume Properties
  Accessible surface: 517.067  Positive charged surface: 201.021  Negative charged surface: 316.046  Volume: 274.75
  Hydrophobic surface: 434.847  Hydrophilic surface: 82.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.