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ASINEX-ZINC00421733

 MMsINC code: MMs00133895
Type: Neutral
Formula: C14H13N5OS
SMILES:   S(CC(=O)Nc1cc(ccc1)C)c1nc(N)c(cn1)C#N
InChI:   InChI=1/C14H13N5OS/c1-9-3-2-4-11(5-9)18-12(20)8-21-14-17-7-10(6-15)13(16)19-14/h2-5,7H,8H2,1H3,(H,18,20)(H2,16,17,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.358 g/mol  logS: -4.7643  SlogP: 1.9697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129626  Sterimol/B1: 2.18951  Sterimol/B2: 2.59156  Sterimol/B3: 3.18718
  Sterimol/B4: 5.60996  Sterimol/L: 18.7467 
 
 Surface and Volume Properties
  Accessible surface: 544.317  Positive charged surface: 330.237  Negative charged surface: 214.079  Volume: 275.375
  Hydrophobic surface: 296.892  Hydrophilic surface: 247.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.