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PUBCHEM-ZINC00330012

 MMsINC code: MMs02656343
Type: Neutral
Formula: C6H2Br2N2S
SMILES:   Brc1c2nsnc2c(Br)cc1
InChI:   InChI=1/C6H2Br2N2S/c7-3-1-2-4(8)6-5(3)9-11-10-6/h1-2H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.97 g/mol  logS: -4.07541  SlogP: 3.2163  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.94462e-07  Sterimol/B1: 2.18321  Sterimol/B2: 2.18679  Sterimol/B3: 4.76828
  Sterimol/B4: 6.15942  Sterimol/L: 9.25326 
 
 Surface and Volume Properties
  Accessible surface: 357.285  Positive charged surface: 121.934  Negative charged surface: 235.351  Volume: 170.125
  Hydrophobic surface: 251.818  Hydrophilic surface: 105.467
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.