MMsINC Database Search


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MMsINC code: MMs02981215

Type: Neutral
Formula: C₁₇H₂₆N₂O₄S

SMILES:

S(=O)(=O)(NCCC(=O)NC1CCCCC1C)c1ccc(OC)cc1

InChI:

InChI=1/C17H26N2O4S/c1-13-5-3-4-6-16(13)19-17(20)11-12-18-24(21,22)15-9-7-14(23-2)8-10-15/h7-10,13,16,18H,3-6,11-12H2,1-2H3,(H,19,20)/t13-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4477 kcal/mol

Physical Properties
Molecular Weight: 354.471 g/mol	logS: -3.00064	SlogP: 2.0585	Reactive groups: 0

Topological Properties
Globularity: 0.0796479	Sterimol/B1: 2.16884	Sterimol/B2: 3.38484	Sterimol/B3: 6.02635
Sterimol/B4: 7.36269	Sterimol/L: 17.1088

Surface and Volume Properties
Accessible surface: 621.792	Positive charged surface: 424.293	Negative charged surface: 197.499	Volume: 336.75
Hydrophobic surface: 481.917	Hydrophilic surface: 139.875

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.