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MMsINC code: MMs01938334

Type: Tautomer
Formula: C₁₆H₂₀N₂O₅S

SMILES:

S1(=O)(=O)N(CCC)C(C(=O)N2CCOCC2)C(=O)c2c1cccc2

InChI:

InChI=1/C16H20N2O5S/c1-2-7-18-14(16(20)17-8-10-23-11-9-17)15(19)12-5-3-4-6-13(12)24(18,21)22/h3-6,14H,2,7-11H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.879 kcal/mol

Physical Properties
Molecular Weight: 352.411 g/mol	logS: -2.63923	SlogP: 0.511	Reactive groups: 0

Topological Properties
Globularity: 0.226989	Sterimol/B1: 2.33469	Sterimol/B2: 3.79194	Sterimol/B3: 4.27069
Sterimol/B4: 11.3976	Sterimol/L: 11.9968

Surface and Volume Properties
Accessible surface: 547.213	Positive charged surface: 365.878	Negative charged surface: 181.335	Volume: 308.375
Hydrophobic surface: 430.855	Hydrophilic surface: 116.358

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs01938333
IBS-ZINC05321670