MMsINC Database Search


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MMsINC code: MMs02882519

Type: Neutral
Formula: C₁₆H₁₈O₄S

SMILES:

S(Oc1c(cccc1C)C)(=O)(=O)c1cc(ccc1OC)C

InChI:

InChI=1/C16H18O4S/c1-11-8-9-14(19-4)15(10-11)21(17,18)20-16-12(2)6-5-7-13(16)3/h5-10H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.816 kcal/mol

Physical Properties
Molecular Weight: 306.382 g/mol	logS: -4.32745	SlogP: 3.38816	Reactive groups: 0

Topological Properties
Globularity: 0.190767	Sterimol/B1: 2.01574	Sterimol/B2: 3.94055	Sterimol/B3: 5.02084
Sterimol/B4: 8.72044	Sterimol/L: 14.1631

Surface and Volume Properties
Accessible surface: 537.849	Positive charged surface: 332.483	Negative charged surface: 205.366	Volume: 284.25
Hydrophobic surface: 497.47	Hydrophilic surface: 40.379

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.