MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03070088

Type: Neutral
Formula: C₁₆H₁₆O₄S

SMILES:

S(=O)(=O)(Cc1ccccc1)c1ccc(cc1CC(O)=O)C

InChI:

InChI=1/C16H16O4S/c1-12-7-8-15(14(9-12)10-16(17)18)21(19,20)11-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7614 kcal/mol

Physical Properties
Molecular Weight: 304.366 g/mol	logS: -3.79826	SlogP: 2.86239	Reactive groups: 0

Topological Properties
Globularity: 0.0576122	Sterimol/B1: 2.46494	Sterimol/B2: 3.25427	Sterimol/B3: 3.99975
Sterimol/B4: 6.71848	Sterimol/L: 15.4533

Surface and Volume Properties
Accessible surface: 515.945	Positive charged surface: 284.014	Negative charged surface: 231.931	Volume: 276.875
Hydrophobic surface: 394.252	Hydrophilic surface: 121.693

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

search links for this molecule:

Ions/Tautomers related molecules

MMs03070089
PUBCHEM-ZINC03750867