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ASINEX-ZINC00417088

 MMsINC code: MMs00131841
Type: Neutral
Formula: C18H19N3O2S
SMILES:   S(CC(=O)N1CCCC1)c1nc2cc(OCC)ccc2cc1C#N
InChI:   InChI=1/C18H19N3O2S/c1-2-23-15-6-5-13-9-14(11-19)18(20-16(13)10-15)24-12-17(22)21-7-3-4-8-21/h5-6,9-10H,2-4,7-8,12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.435 g/mol  logS: -4.65356  SlogP: 3.21968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149814  Sterimol/B1: 1.969  Sterimol/B2: 2.58657  Sterimol/B3: 3.08328
  Sterimol/B4: 11.4736  Sterimol/L: 16.9357 
 
 Surface and Volume Properties
  Accessible surface: 618.713  Positive charged surface: 397.191  Negative charged surface: 215.986  Volume: 325.125
  Hydrophobic surface: 437.331  Hydrophilic surface: 181.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.