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MMsINC code: MMs03147376

Type: Ionized
Formula: C₁₄H₁₅O₄S-

SMILES:

S(C(=O)C)CC(CC(=O)c1ccc(cc1)C)C(=O)[O-]

InChI:

InChI=1/C14H16O4S/c1-9-3-5-11(6-4-9)13(16)7-12(14(17)18)8-19-10(2)15/h3-6,12H,7-8H2,1-2H3,(H,17,18)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1047 kcal/mol

Physical Properties
Molecular Weight: 279.336 g/mol	logS: -3.44495	SlogP: 1.21362	Reactive groups: 0

Topological Properties
Globularity: 0.0356756	Sterimol/B1: 2.61694	Sterimol/B2: 3.19514	Sterimol/B3: 4.01332
Sterimol/B4: 5.51738	Sterimol/L: 17.1544

Surface and Volume Properties
Accessible surface: 512.969	Positive charged surface: 261.736	Negative charged surface: 251.233	Volume: 261.875
Hydrophobic surface: 352.355	Hydrophilic surface: 160.614

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03147375
PUBCHEM-ZINC04654791