MMsINC Database Search


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MMsINC code: MMs00513800

Type: Neutral
Formula: C₁₉H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(OCC)=O)c1c2c(cccc2)c(OCC)cc1

InChI:

InChI=1/C19H24N2O5S/c1-3-25-17-9-10-18(16-8-6-5-7-15(16)17)27(23,24)21-13-11-20(12-14-21)19(22)26-4-2/h5-10H,3-4,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.276 kcal/mol

Physical Properties
Molecular Weight: 392.476 g/mol	logS: -4.17336	SlogP: 2.7013	Reactive groups: 0

Topological Properties
Globularity: 0.086634	Sterimol/B1: 2.36554	Sterimol/B2: 4.71448	Sterimol/B3: 5.71505
Sterimol/B4: 6.61395	Sterimol/L: 19.065

Surface and Volume Properties
Accessible surface: 650.852	Positive charged surface: 437.191	Negative charged surface: 205.218	Volume: 358.375
Hydrophobic surface: 514.946	Hydrophilic surface: 135.906

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.