MMsINC Database Search


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MMsINC code: MMs02792028

Type: Neutral
Formula: C₁₆H₁₆O₂S

SMILES:

SCCc1ccccc1-c1ccccc1CC(O)=O

InChI:

InChI=1/C16H16O2S/c17-16(18)11-13-6-2-4-8-15(13)14-7-3-1-5-12(14)9-10-19/h1-8,19H,9-11H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7529 kcal/mol

Physical Properties
Molecular Weight: 272.368 g/mol	logS: -4.86562	SlogP: 3.45294	Reactive groups: 1

Topological Properties
Globularity: 0.44391	Sterimol/B1: 3.367	Sterimol/B2: 4.64813	Sterimol/B3: 5.39396
Sterimol/B4: 6.77273	Sterimol/L: 12.1215

Surface and Volume Properties
Accessible surface: 484.425	Positive charged surface: 284.288	Negative charged surface: 199.764	Volume: 265.25
Hydrophobic surface: 349.082	Hydrophilic surface: 135.343

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

MMs02792029
PUBCHEM-ZINC01258363