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MMsINC code: MMs03296569

Type: Ionized
Formula: C₁₆H₁₅O₃S₂-

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)/p-1/b13-7+/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2859 kcal/mol

Physical Properties
Molecular Weight: 319.425 g/mol	logS: -5.84581	SlogP: 2.5504	Reactive groups: 1

Topological Properties
Globularity: 0.0693107	Sterimol/B1: 2.09375	Sterimol/B2: 4.0293	Sterimol/B3: 4.83006
Sterimol/B4: 5.44469	Sterimol/L: 16.312

Surface and Volume Properties
Accessible surface: 531.533	Positive charged surface: 247.996	Negative charged surface: 283.537	Volume: 295.25
Hydrophobic surface: 279.601	Hydrophilic surface: 251.932

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs03296568
PUBCHEM-ZINC05522800