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PHARMEK-ZINC01241184

 MMsINC code: MMs02618789
Type: Neutral
Formula: C15H12N4S
SMILES:   S=C1NN=C(N1\N=C/c1ccccc1)c1ccccc1
InChI:   InChI=1/C15H12N4S/c20-15-18-17-14(13-9-5-2-6-10-13)19(15)16-11-12-7-3-1-4-8-12/h1-11H,(H,18,20)/b16-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.355 g/mol  logS: -5.06961  SlogP: 2.5724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183037  Sterimol/B1: 2.30946  Sterimol/B2: 4.28143  Sterimol/B3: 4.97827
  Sterimol/B4: 6.56714  Sterimol/L: 13.204 
 
 Surface and Volume Properties
  Accessible surface: 481.062  Positive charged surface: 244.099  Negative charged surface: 236.963  Volume: 260
  Hydrophobic surface: 346.637  Hydrophilic surface: 134.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.