MMsINC Database Search


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MMsINC code: MMs00114561

Type: Neutral
Formula: C₁₇H₁₉NO₂S

SMILES:

S=C(N1CCOCC1)c1c2c(cccc2)c(OCC)cc1

InChI:

InChI=1/C17H19NO2S/c1-2-20-16-8-7-15(13-5-3-4-6-14(13)16)17(21)18-9-11-19-12-10-18/h3-8H,2,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.859 kcal/mol

Physical Properties
Molecular Weight: 301.41 g/mol	logS: -5.44387	SlogP: 3.2462	Reactive groups: 0

Topological Properties
Globularity: 0.0870284	Sterimol/B1: 2.48981	Sterimol/B2: 3.8607	Sterimol/B3: 5.2614
Sterimol/B4: 7.72903	Sterimol/L: 15.0752

Surface and Volume Properties
Accessible surface: 538.337	Positive charged surface: 356.671	Negative charged surface: 173.844	Volume: 292.875
Hydrophobic surface: 445.787	Hydrophilic surface: 92.55

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.