MMsINC Database Search


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MMsINC code: MMs02964545

Type: Neutral
Formula: C₁₆H₁₄O₂S

SMILES:

S(C(C(=O)c1ccccc1)C(=O)C)c1ccccc1

InChI:

InChI=1/C16H14O2S/c1-12(17)16(19-14-10-6-3-7-11-14)15(18)13-8-4-2-5-9-13/h2-11,16H,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4161 kcal/mol

Physical Properties
Molecular Weight: 270.352 g/mol	logS: -4.84424	SlogP: 3.6192	Reactive groups: 0

Topological Properties
Globularity: 0.0946888	Sterimol/B1: 2.35774	Sterimol/B2: 2.55694	Sterimol/B3: 5.25706
Sterimol/B4: 5.94426	Sterimol/L: 14.9418

Surface and Volume Properties
Accessible surface: 496.925	Positive charged surface: 240.777	Negative charged surface: 256.149	Volume: 262.375
Hydrophobic surface: 419.77	Hydrophilic surface: 77.155

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.