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MMsINC code: MMs02987141

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S

SMILES:

s1cccc1\C=C(\NC(=O)c1ccccc1)/C(=O)NCCCOC

InChI:

InChI=1/C18H20N2O3S/c1-23-11-6-10-19-18(22)16(13-15-9-5-12-24-15)20-17(21)14-7-3-2-4-8-14/h2-5,7-9,12-13H,6,10-11H2,1H3,(H,19,22)(H,20,21)/b16-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.344 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -4.19393	SlogP: 2.6717	Reactive groups: 0

Topological Properties
Globularity: 0.0295752	Sterimol/B1: 3.22863	Sterimol/B2: 3.38323	Sterimol/B3: 4.57925
Sterimol/B4: 7.80587	Sterimol/L: 18.9721

Surface and Volume Properties
Accessible surface: 626.242	Positive charged surface: 389.749	Negative charged surface: 236.493	Volume: 327.625
Hydrophobic surface: 548.669	Hydrophilic surface: 77.573

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.