MMsINC Database Search


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MMsINC code: MMs00347281

Type: Neutral
Formula: C₁₆H₂₄N₂O₅S

SMILES:

S(=O)(=O)(NCCC)c1cc(C)c(OCC(=O)N2CCOCC2)cc1

InChI:

InChI=1/C16H24N2O5S/c1-3-6-17-24(20,21)14-4-5-15(13(2)11-14)23-12-16(19)18-7-9-22-10-8-18/h4-5,11,17H,3,6-10,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7623 kcal/mol

Physical Properties
Molecular Weight: 356.443 g/mol	logS: -2.32075	SlogP: 0.92092	Reactive groups: 0

Topological Properties
Globularity: 0.092646	Sterimol/B1: 2.10876	Sterimol/B2: 4.21981	Sterimol/B3: 5.59093
Sterimol/B4: 7.35681	Sterimol/L: 17.8194

Surface and Volume Properties
Accessible surface: 625.307	Positive charged surface: 435.578	Negative charged surface: 189.729	Volume: 327.875
Hydrophobic surface: 469.576	Hydrophilic surface: 155.731

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.