MMsINC Database Search


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MMsINC code: MMs03093950

Type: Neutral
Formula: C₁₉H₂₃OS+

SMILES:

[S+]1(CCC(OC(c2ccccc2)c2ccccc2)CC1)C

InChI:

InChI=1/C19H23OS/c1-21-14-12-18(13-15-21)20-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3/q+1/t18-,21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9289 kcal/mol

Physical Properties
Molecular Weight: 299.458 g/mol	logS: -4.68286	SlogP: 4.2986	Reactive groups: 0

Topological Properties
Globularity: 0.176282	Sterimol/B1: 3.35907	Sterimol/B2: 4.27682	Sterimol/B3: 4.44896
Sterimol/B4: 6.7903	Sterimol/L: 14.7869

Surface and Volume Properties
Accessible surface: 563.239	Positive charged surface: 368.447	Negative charged surface: 194.792	Volume: 314.625
Hydrophobic surface: 521.517	Hydrophilic surface: 41.722

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.