MMsINC Database Search


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MMsINC code: MMs02684514

Type: Neutral
Formula: C₂₁H₁₉NO₂S

SMILES:

S(Cc1ccccc1)CC(=O)Nc1ccc(Oc2ccccc2)cc1

InChI:

InChI=1/C21H19NO2S/c23-21(16-25-15-17-7-3-1-4-8-17)22-18-11-13-20(14-12-18)24-19-9-5-2-6-10-19/h1-14H,15-16H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.683 kcal/mol

Physical Properties
Molecular Weight: 349.454 g/mol	logS: -6.12946	SlogP: 5.6172	Reactive groups: 0

Topological Properties
Globularity: 0.0453376	Sterimol/B1: 2.85595	Sterimol/B2: 3.35576	Sterimol/B3: 4.02434
Sterimol/B4: 6.09278	Sterimol/L: 20.5127

Surface and Volume Properties
Accessible surface: 658.437	Positive charged surface: 376.382	Negative charged surface: 282.055	Volume: 342.5
Hydrophobic surface: 580.895	Hydrophilic surface: 77.542

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.