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MMsINC code: MMs03296568

Type: Neutral
Formula: C₁₆H₁₆O₃S₂

SMILES:

S1\C(=C\c2ccc(cc2)C(C)C)\C(=O)C(CC(O)=O)C1=S

InChI:

InChI=1/C16H16O3S2/c1-9(2)11-5-3-10(4-6-11)7-13-15(19)12(8-14(17)18)16(20)21-13/h3-7,9,12H,8H2,1-2H3,(H,17,18)/b13-7+/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5307 kcal/mol

Physical Properties
Molecular Weight: 320.433 g/mol	logS: -5.58536	SlogP: 3.8851	Reactive groups: 1

Topological Properties
Globularity: 0.0887151	Sterimol/B1: 3.2624	Sterimol/B2: 3.45852	Sterimol/B3: 3.73018
Sterimol/B4: 6.8704	Sterimol/L: 15.8282

Surface and Volume Properties
Accessible surface: 545.096	Positive charged surface: 284.307	Negative charged surface: 260.789	Volume: 291.5
Hydrophobic surface: 295.153	Hydrophilic surface: 249.943

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03296569
PUBCHEM-ZINC05522800