MMsINC Database Search


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MMsINC code: MMs02639708

Type: Neutral
Formula: C₁₆H₁₆O₄S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.336 kcal/mol

Physical Properties
Molecular Weight: 304.366 g/mol	logS: -4.11369	SlogP: 3.14286	Reactive groups: 0

Topological Properties
Globularity: 0.231163	Sterimol/B1: 2.73204	Sterimol/B2: 3.5265	Sterimol/B3: 5.71197
Sterimol/B4: 5.77862	Sterimol/L: 13.0105

Surface and Volume Properties
Accessible surface: 479.444	Positive charged surface: 266.228	Negative charged surface: 213.216	Volume: 272.125
Hydrophobic surface: 380.147	Hydrophilic surface: 99.297

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02639709
PUBCHEM-ZINC00208864