MMsINC Database Search


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MMsINC code: MMs02791819

Type: Neutral
Formula: C₁₆H₁₆O₂S

SMILES:

SCc1ccccc1-c1cc(ccc1)CCC(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5103 kcal/mol

Physical Properties
Molecular Weight: 272.368 g/mol	logS: -4.68607	SlogP: 4.06697	Reactive groups: 1

Topological Properties
Globularity: 0.094044	Sterimol/B1: 3.09712	Sterimol/B2: 3.58796	Sterimol/B3: 4.3704
Sterimol/B4: 6.6943	Sterimol/L: 14.6208

Surface and Volume Properties
Accessible surface: 507.514	Positive charged surface: 296.942	Negative charged surface: 208.504	Volume: 266.5
Hydrophobic surface: 360.61	Hydrophilic surface: 146.904

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

MMs02791820
PUBCHEM-ZINC01257781