MMsINC Database Search


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MMsINC code: MMs02658685

Type: Neutral
Formula: C₁₆H₁₆O₂S

SMILES:

S(Cc1ccccc1)c1ccccc1C(OCC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0425 kcal/mol

Physical Properties
Molecular Weight: 272.368 g/mol	logS: -4.88312	SlogP: 4.422	Reactive groups: 0

Topological Properties
Globularity: 0.0563513	Sterimol/B1: 2.54181	Sterimol/B2: 3.61581	Sterimol/B3: 3.61997
Sterimol/B4: 8.41934	Sterimol/L: 15.4289

Surface and Volume Properties
Accessible surface: 530.261	Positive charged surface: 316.465	Negative charged surface: 213.797	Volume: 270.75
Hydrophobic surface: 456.637	Hydrophilic surface: 73.624

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.