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MMsINC code: MMs02792464

Type: Neutral
Formula: C₁₆H₁₆O₂S

SMILES:

S(C)c1ccc(cc1)-c1ccccc1CCC(O)=O

InChI:

InChI=1/C16H16O2S/c1-19-14-9-6-13(7-10-14)15-5-3-2-4-12(15)8-11-16(17)18/h2-7,9-10H,8,11H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7644 kcal/mol

Physical Properties
Molecular Weight: 272.368 g/mol	logS: -4.74545	SlogP: 4.09267	Reactive groups: 0

Topological Properties
Globularity: 0.144747	Sterimol/B1: 2.56116	Sterimol/B2: 4.07553	Sterimol/B3: 4.8058
Sterimol/B4: 6.67471	Sterimol/L: 14.4692

Surface and Volume Properties
Accessible surface: 507.121	Positive charged surface: 271.359	Negative charged surface: 231.925	Volume: 266.75
Hydrophobic surface: 368.904	Hydrophilic surface: 138.217

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

MMs02792465
PUBCHEM-ZINC01259797