MMsINC Database Search


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MMsINC code: MMs00406096

Type: Neutral
Formula: C₁₅H₂₂N₂O₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C)c(OCC(=O)NCCO)cc1

InChI:

InChI=1/C15H22N2O6S/c1-12-10-13(24(20,21)17-5-8-22-9-6-17)2-3-14(12)23-11-15(19)16-4-7-18/h2-3,10,18H,4-9,11H2,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1908 kcal/mol

Physical Properties
Molecular Weight: 358.415 g/mol	logS: -1.7708	SlogP: -0.49678	Reactive groups: 0

Topological Properties
Globularity: 0.0405499	Sterimol/B1: 2.1361	Sterimol/B2: 3.13675	Sterimol/B3: 4.5261
Sterimol/B4: 8.02135	Sterimol/L: 18.6762

Surface and Volume Properties
Accessible surface: 616.069	Positive charged surface: 446.313	Negative charged surface: 169.756	Volume: 317.875
Hydrophobic surface: 446.182	Hydrophilic surface: 169.887

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.