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CHEMBRIDGE-ZINC00641139

 MMsINC code: MMs00637471
Type: Neutral
Formula: C22H18N4OS2
SMILES:   s1c2N=C(SCc3[nH]c4c(n3)cccc4)N(C(=O)c2c(C)c1C)c1ccccc1
InChI:   InChI=1/C22H18N4OS2/c1-13-14(2)29-20-19(13)21(27)26(15-8-4-3-5-9-15)22(25-20)28-12-18-23-16-10-6-7-11-17(16)24-18/h3-11H,12H2,1-2H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=85.7672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.545 g/mol  logS: -7.41545  SlogP: 6.08894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580672  Sterimol/B1: 3.84855  Sterimol/B2: 4.06146  Sterimol/B3: 5.41704
  Sterimol/B4: 7.81547  Sterimol/L: 18.4245 
 
 Surface and Volume Properties
  Accessible surface: 685.802  Positive charged surface: 376.66  Negative charged surface: 309.142  Volume: 382.75
  Hydrophobic surface: 585.8  Hydrophilic surface: 100.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.