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MMsINC code: MMs03316511

Type: Neutral
Formula: C₁₇H₂₁NO₄S

SMILES:

s1c(nc(C)c1C(O)=O)-c1cc(OC)c(OCCCCC)cc1

InChI:

InChI=1/C17H21NO4S/c1-4-5-6-9-22-13-8-7-12(10-14(13)21-3)16-18-11(2)15(23-16)17(19)20/h7-8,10H,4-6,9H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.871 kcal/mol

Physical Properties
Molecular Weight: 335.424 g/mol	logS: -5.03606	SlogP: 4.39432	Reactive groups: 0

Topological Properties
Globularity: 0.0100014	Sterimol/B1: 2.38115	Sterimol/B2: 2.51479	Sterimol/B3: 3.66592
Sterimol/B4: 7.93406	Sterimol/L: 20.4284

Surface and Volume Properties
Accessible surface: 630.146	Positive charged surface: 433.146	Negative charged surface: 197	Volume: 318.75
Hydrophobic surface: 487.903	Hydrophilic surface: 142.243

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

MMs03316512
PUBCHEM-ZINC05592405