MMsINC Database Search


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MMsINC code: MMs00839495

Type: Neutral
Formula: C₁₉H₂₃NO₂S

SMILES:

S(=O)(=O)(N1CCc2c(C1)cccc2)c1cc(ccc1C)C(C)C

InChI:

InChI=1/C19H23NO2S/c1-14(2)17-9-8-15(3)19(12-17)23(21,22)20-11-10-16-6-4-5-7-18(16)13-20/h4-9,12,14H,10-11,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.511 kcal/mol

Physical Properties
Molecular Weight: 329.464 g/mol	logS: -4.91504	SlogP: 4.13179	Reactive groups: 0

Topological Properties
Globularity: 0.0554324	Sterimol/B1: 2.50649	Sterimol/B2: 3.3319	Sterimol/B3: 4.15146
Sterimol/B4: 6.93538	Sterimol/L: 17.0806

Surface and Volume Properties
Accessible surface: 567.068	Positive charged surface: 335.745	Negative charged surface: 231.323	Volume: 322.125
Hydrophobic surface: 474.525	Hydrophilic surface: 92.543

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.