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PUBCHEM-ZINC05490401

 MMsINC code: MMs03285096
Type: Neutral
Formula: C22H16N4S
SMILES:   s1c(c(nc1Cn1nnc2c1cccc2)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C22H16N4S/c1-3-9-16(10-4-1)21-22(17-11-5-2-6-12-17)27-20(23-21)15-26-19-14-8-7-13-18(19)24-25-26/h1-14H,15H2

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Potential Energy
Epot(MMFF94)=91.263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.464 g/mol  logS: -6.31038  SlogP: 5.5365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102523  Sterimol/B1: 2.87133  Sterimol/B2: 3.5953  Sterimol/B3: 4.46626
  Sterimol/B4: 8.83991  Sterimol/L: 15.3542 
 
 Surface and Volume Properties
  Accessible surface: 617.108  Positive charged surface: 323.137  Negative charged surface: 293.972  Volume: 352.125
  Hydrophobic surface: 543.664  Hydrophilic surface: 73.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.