MMsINC Database Search


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MMsINC code: MMs02162551

Type: Neutral
Formula: C₁₆H₁₆O₄S

SMILES:

S(OCC1Oc2c(C1)cccc2)(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C16H16O4S/c1-12-6-8-15(9-7-12)21(17,18)19-11-14-10-13-4-2-3-5-16(13)20-14/h2-9,14H,10-11H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5085 kcal/mol

Physical Properties
Molecular Weight: 304.366 g/mol	logS: -4.28264	SlogP: 2.70399	Reactive groups: 0

Topological Properties
Globularity: 0.0491761	Sterimol/B1: 2.63089	Sterimol/B2: 2.74354	Sterimol/B3: 4.56003
Sterimol/B4: 6.84551	Sterimol/L: 17.0412

Surface and Volume Properties
Accessible surface: 540.291	Positive charged surface: 290.722	Negative charged surface: 249.569	Volume: 274.75
Hydrophobic surface: 456.155	Hydrophilic surface: 84.136

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.