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MMsINC code: MMs03219657

Type: Ionized
Formula: C₁₅H₁₆NO₄S-

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)/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)=61.1218 kcal/mol

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

Topological Properties
Globularity: 0.0907177	Sterimol/B1: 2.44851	Sterimol/B2: 3.3495	Sterimol/B3: 4.17766
Sterimol/B4: 7.65308	Sterimol/L: 14.343

Surface and Volume Properties
Accessible surface: 529.382	Positive charged surface: 288.507	Negative charged surface: 240.874	Volume: 280.75
Hydrophobic surface: 350.831	Hydrophilic surface: 178.551

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

search links for this molecule:

Parent related molecule:

MMs03219656
PUBCHEM-ZINC05167429