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ENAMINE-ZINC03191897

 MMsINC code: MMs01301509
Type: Neutral
Formula: C16H14BrN3S
SMILES:   Brc1ccc(Sc2c(nn(c2N)-c2ccccc2)C)cc1
InChI:   InChI=1/C16H14BrN3S/c1-11-15(21-14-9-7-12(17)8-10-14)16(18)20(19-11)13-5-3-2-4-6-13/h2-10H,18H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.279 g/mol  logS: -5.81997  SlogP: 4.67662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14744  Sterimol/B1: 2.23852  Sterimol/B2: 4.0657  Sterimol/B3: 4.67415
  Sterimol/B4: 7.78774  Sterimol/L: 15.5062 
 
 Surface and Volume Properties
  Accessible surface: 550.256  Positive charged surface: 244.562  Negative charged surface: 305.695  Volume: 301.375
  Hydrophobic surface: 500.233  Hydrophilic surface: 50.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.