MMsINC Database Search


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MMsINC code: MMs00502542

Type: Neutral
Formula: C₁₈H₂₀N₂O₂S

SMILES:

S(CC(C)=C)C=1NC(=O)CC(C=1C#N)c1ccccc1OCC

InChI:

InChI=1/C18H20N2O2S/c1-4-22-16-8-6-5-7-13(16)14-9-17(21)20-18(15(14)10-19)23-11-12(2)3/h5-8,14H,2,4,9,11H2,1,3H3,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6519 kcal/mol

Physical Properties
Molecular Weight: 328.436 g/mol	logS: -4.39474	SlogP: 3.73328	Reactive groups: 0

Topological Properties
Globularity: 0.100036	Sterimol/B1: 2.6638	Sterimol/B2: 3.44203	Sterimol/B3: 5.38147
Sterimol/B4: 7.27582	Sterimol/L: 16.7984

Surface and Volume Properties
Accessible surface: 595.489	Positive charged surface: 345.37	Negative charged surface: 250.119	Volume: 320.375
Hydrophobic surface: 393.285	Hydrophilic surface: 202.204

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.