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MAYBRIDGE-ZINC00094805

 MMsINC code: MMs02130865
Type: Neutral
Formula: C13H12N4OS
SMILES:   S(C)c1nc(nc(-c2cc(OC)ccc2)c1C#N)N
InChI:   InChI=1/C13H12N4OS/c1-18-9-5-3-4-8(6-9)11-10(7-14)12(19-2)17-13(15)16-11/h3-6H,1-2H3,(H2,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.4388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.332 g/mol  logS: -4.73951  SlogP: 2.32798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273876  Sterimol/B1: 2.17021  Sterimol/B2: 3.36698  Sterimol/B3: 4.01717
  Sterimol/B4: 6.18068  Sterimol/L: 15.544 
 
 Surface and Volume Properties
  Accessible surface: 494.644  Positive charged surface: 306.727  Negative charged surface: 183.818  Volume: 248.625
  Hydrophobic surface: 293.818  Hydrophilic surface: 200.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.