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ENAMINE-ZINC03191853

 MMsINC code: MMs01301485
Type: Neutral
Formula: C16H14BrN3S
SMILES:   Brc1ccccc1Sc1c(nn(c1N)-c1ccccc1)C
InChI:   InChI=1/C16H14BrN3S/c1-11-15(21-14-10-6-5-9-13(14)17)16(18)20(19-11)12-7-3-2-4-8-12/h2-10H,18H2,1H3

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Potential Energy
Epot(MMFF94)=104.232 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: 0.148983  Sterimol/B1: 2.17256  Sterimol/B2: 4.39028  Sterimol/B3: 4.45809
  Sterimol/B4: 6.72901  Sterimol/L: 15.344 
 
 Surface and Volume Properties
  Accessible surface: 543.225  Positive charged surface: 252.139  Negative charged surface: 291.086  Volume: 300.875
  Hydrophobic surface: 493.202  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.