MMsINC Database Search


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MMsINC code: MMs01376021

Type: Neutral
Formula: C₁₆H₁₆O₃S

SMILES:

s1cccc1C(OCC(=O)c1c(cc(cc1C)C)C)=O

InChI:

InChI=1/C16H16O3S/c1-10-7-11(2)15(12(3)8-10)13(17)9-19-16(18)14-5-4-6-20-14/h4-8H,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9416 kcal/mol

Physical Properties
Molecular Weight: 288.367 g/mol	logS: -5.09429	SlogP: 3.71306	Reactive groups: 0

Topological Properties
Globularity: 0.0496181	Sterimol/B1: 3.10843	Sterimol/B2: 4.11639	Sterimol/B3: 4.76885
Sterimol/B4: 4.7818	Sterimol/L: 17.1765

Surface and Volume Properties
Accessible surface: 539.202	Positive charged surface: 267.513	Negative charged surface: 271.689	Volume: 277.75
Hydrophobic surface: 473.275	Hydrophilic surface: 65.927

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.