MMsINC Database Search


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MMsINC code: MMs00090528

Type: Neutral
Formula: C₁₆H₁₉NO₂S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1c(cc(cc1C)C)C

InChI:

InChI=1/C16H19NO2S/c1-12-9-13(2)16(14(3)10-12)20(18,19)17-11-15-7-5-4-6-8-15/h4-10,17H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3039 kcal/mol

Physical Properties
Molecular Weight: 289.399 g/mol	logS: -3.78562	SlogP: 3.35676	Reactive groups: 0

Topological Properties
Globularity: 0.164075	Sterimol/B1: 2.48494	Sterimol/B2: 4.65871	Sterimol/B3: 4.69645
Sterimol/B4: 6.55028	Sterimol/L: 15.1798

Surface and Volume Properties
Accessible surface: 518.233	Positive charged surface: 291.726	Negative charged surface: 226.507	Volume: 280.5
Hydrophobic surface: 452.414	Hydrophilic surface: 65.819

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.