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MMsINC code: MMs02544471

Type: Neutral
Formula: C₁₇H₁₉NO₄S

SMILES:

s1c(-c2ccccc2)c(C)c(NC(OC(C)(C)C)=O)c1C(O)=O

InChI:

InChI=1/C17H19NO4S/c1-10-12(18-16(21)22-17(2,3)4)14(15(19)20)23-13(10)11-8-6-5-7-9-11/h5-9H,1-4H3,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1944 kcal/mol

Physical Properties
Molecular Weight: 333.408 g/mol	logS: -4.97714	SlogP: 4.76872	Reactive groups: 0

Topological Properties
Globularity: 0.0606182	Sterimol/B1: 2.19876	Sterimol/B2: 3.72883	Sterimol/B3: 4.42886
Sterimol/B4: 7.91752	Sterimol/L: 15.8269

Surface and Volume Properties
Accessible surface: 566.376	Positive charged surface: 318.176	Negative charged surface: 248.201	Volume: 309.125
Hydrophobic surface: 394.75	Hydrophilic surface: 171.626

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02544472
OAKWOOD-ZINC02528644