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MMsINC code: MMs03316942

Type: Neutral
Formula: C₁₇H₂₁NO₃S

SMILES:

s1c(C(O)=O)c(nc1CCOc1ccccc1C(C)(C)C)C

InChI:

InChI=1/C17H21NO3S/c1-11-15(16(19)20)22-14(18-11)9-10-21-13-8-6-5-7-12(13)17(2,3)4/h5-8H,9-10H2,1-4H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8722 kcal/mol

Physical Properties
Molecular Weight: 319.425 g/mol	logS: -4.10792	SlogP: 4.06869	Reactive groups: 0

Topological Properties
Globularity: 0.0813616	Sterimol/B1: 2.32015	Sterimol/B2: 4.06289	Sterimol/B3: 5.76792
Sterimol/B4: 6.06023	Sterimol/L: 16.2684

Surface and Volume Properties
Accessible surface: 577.952	Positive charged surface: 349.395	Negative charged surface: 228.558	Volume: 308.75
Hydrophobic surface: 426.352	Hydrophilic surface: 151.6

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03316943
PUBCHEM-ZINC05592747