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ENAMINE-ZINC03357006

 MMsINC code: MMs01393360
Type: Neutral
Formula: C13H10N4OS
SMILES:   Sc1nc(N)c(cc1C#N)C(=O)Nc1ccccc1
InChI:   InChI=1/C13H10N4OS/c14-7-8-6-10(11(15)17-13(8)19)12(18)16-9-4-2-1-3-5-9/h1-6H,(H,16,18)(H3,15,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.316 g/mol  logS: -3.80904  SlogP: 2.07648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167476  Sterimol/B1: 2.4493  Sterimol/B2: 2.6947  Sterimol/B3: 4.90068
  Sterimol/B4: 5.17986  Sterimol/L: 15.6299 
 
 Surface and Volume Properties
  Accessible surface: 487.306  Positive charged surface: 255.493  Negative charged surface: 231.813  Volume: 241
  Hydrophobic surface: 251.581  Hydrophilic surface: 235.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.