MMsINC Database Search


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MMsINC code: MMs01517507

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1N1CCOCC1)c1cc(C)c(cc1)C

InChI:

InChI=1/C18H22N2O3S/c1-14-7-8-16(13-15(14)2)24(21,22)19-17-5-3-4-6-18(17)20-9-11-23-12-10-20/h3-8,13,19H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.718 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -4.21345	SlogP: 2.94084	Reactive groups: 0

Topological Properties
Globularity: 0.226431	Sterimol/B1: 2.71999	Sterimol/B2: 2.78307	Sterimol/B3: 6.76011
Sterimol/B4: 7.60267	Sterimol/L: 14.3148

Surface and Volume Properties
Accessible surface: 560.793	Positive charged surface: 363.274	Negative charged surface: 197.519	Volume: 326.25
Hydrophobic surface: 463.44	Hydrophilic surface: 97.353

Pharmacophoric Properties
Hydrogen bond donors: 1	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.