MMsINC Database Search


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MMsINC code: MMs00104749

Type: Neutral
Formula: C₁₆H₁₉NO₂S

SMILES:

S(=O)(=O)(N(CC)c1ccccc1C)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8924 kcal/mol

Physical Properties
Molecular Weight: 289.399 g/mol	logS: -4.0839	SlogP: 3.51864	Reactive groups: 0

Topological Properties
Globularity: 0.156436	Sterimol/B1: 2.24342	Sterimol/B2: 2.80397	Sterimol/B3: 6.23974
Sterimol/B4: 6.35863	Sterimol/L: 13.8946

Surface and Volume Properties
Accessible surface: 495.362	Positive charged surface: 283.542	Negative charged surface: 211.821	Volume: 284.875
Hydrophobic surface: 429.613	Hydrophilic surface: 65.749

Pharmacophoric Properties
Hydrogen bond donors: 0	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.