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MMsINC code: MMs03219635

Type: Neutral
Formula: C₁₅H₁₇NO₄S

SMILES:

S(CC(NC(=O)C)C(O)=O)C1C=Cc2c(cccc2)C1O

InChI:

InChI=1/C15H17NO4S/c1-9(17)16-12(15(19)20)8-21-13-7-6-10-4-2-3-5-11(10)14(13)18/h2-7,12-14,18H,8H2,1H3,(H,16,17)(H,19,20)/t12-,13+,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1652 kcal/mol

Physical Properties
Molecular Weight: 307.37 g/mol	logS: -2.95177	SlogP: 1.5334	Reactive groups: 0

Topological Properties
Globularity: 0.14074	Sterimol/B1: 2.17009	Sterimol/B2: 3.63934	Sterimol/B3: 4.47026
Sterimol/B4: 7.65548	Sterimol/L: 12.8323

Surface and Volume Properties
Accessible surface: 540.114	Positive charged surface: 327.672	Negative charged surface: 212.442	Volume: 283.5
Hydrophobic surface: 341.187	Hydrophilic surface: 198.927

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs03219636
PUBCHEM-ZINC05167409