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ENAMINE-ZINC05021535

 MMsINC code: MMs01577161
Type: Neutral
Formula: C16H14BrFN4S
SMILES:   Brc1cc(F)c(cc1)CSc1nnc(n1N)-c1ccc(cc1)C
InChI:   InChI=1/C16H14BrFN4S/c1-10-2-4-11(5-3-10)15-20-21-16(22(15)19)23-9-12-6-7-13(17)8-14(12)18/h2-8H,9,19H2,1H3

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Potential Energy
Epot(MMFF94)=62.0253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.284 g/mol  logS: -7.8993  SlogP: 4.42762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320152  Sterimol/B1: 3.62378  Sterimol/B2: 3.62782  Sterimol/B3: 3.91057
  Sterimol/B4: 4.09573  Sterimol/L: 20.5606 
 
 Surface and Volume Properties
  Accessible surface: 603.443  Positive charged surface: 277.157  Negative charged surface: 326.286  Volume: 318.125
  Hydrophobic surface: 477.966  Hydrophilic surface: 125.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.