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PUBCHEM-ZINC04788529

 MMsINC code: MMs03171438
Type: Neutral
Formula: C20H18BrN3OS2
SMILES:   Brc1cc(\N=C/2\S\C(=C\3/Sc4c(N/3CC)cccc4)\C(=O)N\2CC)ccc1
InChI:   InChI=1/C20H18BrN3OS2/c1-3-23-15-10-5-6-11-16(15)26-19(23)17-18(25)24(4-2)20(27-17)22-14-9-7-8-13(21)12-14/h5-12H,3-4H2,1-2H3/b19-17+,22-20-

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Potential Energy
Epot(MMFF94)=96.6229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.42 g/mol  logS: -7.298  SlogP: 5.8332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559213  Sterimol/B1: 2.55159  Sterimol/B2: 4.40595  Sterimol/B3: 4.58755
  Sterimol/B4: 8.11557  Sterimol/L: 16.8563 
 
 Surface and Volume Properties
  Accessible surface: 636.569  Positive charged surface: 330.463  Negative charged surface: 306.106  Volume: 379.625
  Hydrophobic surface: 504.169  Hydrophilic surface: 132.4
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.