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MMsINC code: MMs01901153

Type: Neutral
Formula: C₂₁H₁₉NO₄S

SMILES:

s1cc(-c2ccc(OC)cc2)c(C(O)=O)c1NC(=O)CCc1ccccc1

InChI:

InChI=1/C21H19NO4S/c1-26-16-10-8-15(9-11-16)17-13-27-20(19(17)21(24)25)22-18(23)12-7-14-5-3-2-4-6-14/h2-6,8-11,13H,7,12H2,1H3,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9122 kcal/mol

Physical Properties
Molecular Weight: 381.452 g/mol	logS: -5.70943	SlogP: 4.69317	Reactive groups: 0

Topological Properties
Globularity: 0.0323454	Sterimol/B1: 2.38848	Sterimol/B2: 3.42367	Sterimol/B3: 3.91649
Sterimol/B4: 6.03986	Sterimol/L: 21.6964

Surface and Volume Properties
Accessible surface: 652.731	Positive charged surface: 382.07	Negative charged surface: 270.661	Volume: 353.375
Hydrophobic surface: 530.145	Hydrophilic surface: 122.586

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01901154
IBS-ZINC04844299