MMsINC Database Search


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MMsINC code: MMs01974826

Type: Neutral
Formula: C₁₆H₁₉NO₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1C)C)c1ccc(cc1)CC

InChI:

InChI=1/C16H19NO2S/c1-4-14-6-8-15(9-7-14)20(18,19)17-16-10-5-12(2)11-13(16)3/h5-11,17H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5734 kcal/mol

Physical Properties
Molecular Weight: 289.399 g/mol	logS: -4.67025	SlogP: 3.66661	Reactive groups: 0

Topological Properties
Globularity: 0.172456	Sterimol/B1: 3.77337	Sterimol/B2: 3.85834	Sterimol/B3: 4.78918
Sterimol/B4: 6.64749	Sterimol/L: 14.1781

Surface and Volume Properties
Accessible surface: 525.728	Positive charged surface: 300.271	Negative charged surface: 225.456	Volume: 280.875
Hydrophobic surface: 427.851	Hydrophilic surface: 97.877

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