MMsINC Database Search


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MMsINC code: MMs00632751

Type: Neutral
Formula: C₁₆H₁₆O₂S

SMILES:

S(Cc1ccc(cc1)C(OC)=O)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2316 kcal/mol

Physical Properties
Molecular Weight: 272.368 g/mol	logS: -5.02983	SlogP: 4.34032	Reactive groups: 0

Topological Properties
Globularity: 0.0390971	Sterimol/B1: 2.73175	Sterimol/B2: 3.34677	Sterimol/B3: 3.42845
Sterimol/B4: 3.84777	Sterimol/L: 18.5659

Surface and Volume Properties
Accessible surface: 531.939	Positive charged surface: 321.586	Negative charged surface: 210.354	Volume: 269.375
Hydrophobic surface: 457.444	Hydrophilic surface: 74.495

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.