MMsINC Database Search


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MMsINC code: MMs02688150

Type: Neutral
Formula: C₁₆H₁₉NO₂S

SMILES:

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

InChI:

InChI=1/C16H19NO2S/c1-20(18,19)17-13-12-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4594 kcal/mol

Physical Properties
Molecular Weight: 289.399 g/mol	logS: -3.0726	SlogP: 2.7578	Reactive groups: 0

Topological Properties
Globularity: 0.174686	Sterimol/B1: 3.764	Sterimol/B2: 3.92275	Sterimol/B3: 4.35621
Sterimol/B4: 6.57439	Sterimol/L: 14.6611

Surface and Volume Properties
Accessible surface: 536.367	Positive charged surface: 293.359	Negative charged surface: 243.008	Volume: 280.5
Hydrophobic surface: 441.616	Hydrophilic surface: 94.751

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.