MMsINC Database Search


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MMsINC code: MMs02639709

Type: Ionized
Formula: C₁₆H₁₅O₄S-

SMILES:

S(=O)(=O)(c1c(cc(cc1C)C)C)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C16H16O4S/c1-10-8-11(2)15(12(3)9-10)21(19,20)14-7-5-4-6-13(14)16(17)18/h4-9H,1-3H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4204 kcal/mol

Physical Properties
Molecular Weight: 303.358 g/mol	logS: -4.37414	SlogP: 1.80816	Reactive groups: 0

Topological Properties
Globularity: 0.171589	Sterimol/B1: 3.29002	Sterimol/B2: 3.34641	Sterimol/B3: 5.34067
Sterimol/B4: 5.97027	Sterimol/L: 13.6199

Surface and Volume Properties
Accessible surface: 485.199	Positive charged surface: 243.115	Negative charged surface: 242.083	Volume: 277.25
Hydrophobic surface: 383.256	Hydrophilic surface: 101.943

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02639708
PUBCHEM-ZINC00208864