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MMsINC code: MMs03219649

Type: Ionized
Formula: C₁₅H₁₆NO₄S-

SMILES:

S(CC(NC(=O)C)C(=O)[O-])C1c2c(C=CC1O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7048 kcal/mol

Physical Properties
Molecular Weight: 306.362 g/mol	logS: -3.21222	SlogP: 0.1987	Reactive groups: 0

Topological Properties
Globularity: 0.100139	Sterimol/B1: 2.40847	Sterimol/B2: 3.44482	Sterimol/B3: 3.61241
Sterimol/B4: 7.71761	Sterimol/L: 13.2087

Surface and Volume Properties
Accessible surface: 538.298	Positive charged surface: 287.15	Negative charged surface: 251.148	Volume: 281.625
Hydrophobic surface: 339.498	Hydrophilic surface: 198.8

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs03219648
PUBCHEM-ZINC05167424