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MMsINC code: MMs01528908

Type: Neutral
Formula: C₁₆H₁₆O₂S

SMILES:

S(Cc1cc(ccc1)C(O)=O)c1ccc(cc1C)C

InChI:

InChI=1/C16H16O2S/c1-11-6-7-15(12(2)8-11)19-10-13-4-3-5-14(9-13)16(17)18/h3-9H,10H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.208 kcal/mol

Physical Properties
Molecular Weight: 272.368 g/mol	logS: -4.77797	SlogP: 4.56034	Reactive groups: 0

Topological Properties
Globularity: 0.0883589	Sterimol/B1: 3.0537	Sterimol/B2: 4.01216	Sterimol/B3: 4.86396
Sterimol/B4: 5.57775	Sterimol/L: 16.3252

Surface and Volume Properties
Accessible surface: 519.477	Positive charged surface: 295.379	Negative charged surface: 224.099	Volume: 268
Hydrophobic surface: 398.608	Hydrophilic surface: 120.869

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01528909
ENAMINE-ZINC03887747