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MMsINC code: MMs02164081

Type: Ionized
Formula: C₁₄H₁₅O₄S-

SMILES:

S(\C(=C/C(O)=O)\C(=O)[O-])c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C14H16O4S/c1-14(2,3)9-4-6-10(7-5-9)19-11(13(17)18)8-12(15)16/h4-8H,1-3H3,(H,15,16)(H,17,18)/p-1/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8714 kcal/mol

Physical Properties
Molecular Weight: 279.336 g/mol	logS: -5.24936	SlogP: 1.7946	Reactive groups: 0

Topological Properties
Globularity: 0.139976	Sterimol/B1: 2.59564	Sterimol/B2: 3.04147	Sterimol/B3: 4.9828
Sterimol/B4: 5.89399	Sterimol/L: 13.9792

Surface and Volume Properties
Accessible surface: 501.027	Positive charged surface: 253.456	Negative charged surface: 247.57	Volume: 261.125
Hydrophobic surface: 251.591	Hydrophilic surface: 249.436

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02164080
MAYBRIDGE-ZINC04300831