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NCID-ZINC00394674

 MMsINC code: MMs02215283
Type: Neutral
Formula: C5H4BrClN2S
SMILES:   Brc1cnc(SC)nc1Cl
InChI:   InChI=1/C5H4BrClN2S/c1-10-5-8-2-3(6)4(7)9-5/h2H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.53481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.524 g/mol  logS: -4.04682  SlogP: 2.6144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204849  Sterimol/B1: 2.37437  Sterimol/B2: 2.37563  Sterimol/B3: 3.71926
  Sterimol/B4: 4.73925  Sterimol/L: 11.5451 
 
 Surface and Volume Properties
  Accessible surface: 356.075  Positive charged surface: 122.793  Negative charged surface: 233.282  Volume: 158.875
  Hydrophobic surface: 272.436  Hydrophilic surface: 83.639
 
 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.