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PUBCHEM-ZINC05485731

 MMsINC code: MMs03283162
Type: Neutral
Formula: C20H14N4S2
SMILES:   s1c2c(nc1C(Sc1ccccc1)n1nnc3c1cccc3)cccc2
InChI:   InChI=1/C20H14N4S2/c1-2-8-14(9-3-1)25-20(19-21-16-11-5-7-13-18(16)26-19)24-17-12-6-4-10-15(17)22-23-24/h1-13,20H/t20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.492 g/mol  logS: -6.03197  SlogP: 5.4757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169021  Sterimol/B1: 2.97899  Sterimol/B2: 3.25373  Sterimol/B3: 5.07914
  Sterimol/B4: 9.58043  Sterimol/L: 14.627 
 
 Surface and Volume Properties
  Accessible surface: 601.013  Positive charged surface: 273.856  Negative charged surface: 327.157  Volume: 338.75
  Hydrophobic surface: 514.557  Hydrophilic surface: 86.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.