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ASINEX-ZINC05007983

 MMsINC code: MMs00435147
Type: Neutral
Formula: C16H15N5O3S
SMILES:   S(CC(=O)Nc1cc(ccc1)C(OCC)=O)c1nc(N)c(cn1)C#N
InChI:   InChI=1/C16H15N5O3S/c1-2-24-15(23)10-4-3-5-12(6-10)20-13(22)9-25-16-19-8-11(7-17)14(18)21-16/h3-6,8H,2,9H2,1H3,(H,20,22)(H2,18,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.394 g/mol  logS: -4.99932  SlogP: 1.83798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112678  Sterimol/B1: 2.64435  Sterimol/B2: 2.73085  Sterimol/B3: 2.97377
  Sterimol/B4: 7.20062  Sterimol/L: 21.3146 
 
 Surface and Volume Properties
  Accessible surface: 632.474  Positive charged surface: 397.751  Negative charged surface: 234.723  Volume: 317.625
  Hydrophobic surface: 321.918  Hydrophilic surface: 310.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.