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PUBCHEM-ZINC00443455

 MMsINC code: MMs02684328
Type: Neutral
Formula: C16H11N3OS
SMILES:   s1c2c(nc1CC1=NNC(=O)c3c1cccc3)cccc2
InChI:   InChI=1/C16H11N3OS/c20-16-11-6-2-1-5-10(11)13(18-19-16)9-15-17-12-7-3-4-8-14(12)21-15/h1-8H,9H2,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.35 g/mol  logS: -4.53775  SlogP: 2.98647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541481  Sterimol/B1: 2.44564  Sterimol/B2: 3.87542  Sterimol/B3: 4.01595
  Sterimol/B4: 6.56375  Sterimol/L: 16.1426 
 
 Surface and Volume Properties
  Accessible surface: 502.569  Positive charged surface: 268.306  Negative charged surface: 234.263  Volume: 264
  Hydrophobic surface: 391.869  Hydrophilic surface: 110.7
 
 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.