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MMsINC code: MMs00472444

Type: Ionized
Formula: C₁₆H₂₁N₂O₅S-

SMILES:

S(=O)(=O)(NC(C(=O)N1CCC(CC1)C(=O)[O-])C)c1ccc(cc1)C

InChI:

InChI=1/C16H22N2O5S/c1-11-3-5-14(6-4-11)24(22,23)17-12(2)15(19)18-9-7-13(8-10-18)16(20)21/h3-6,12-13,17H,7-10H2,1-2H3,(H,20,21)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5036 kcal/mol

Physical Properties
Molecular Weight: 353.419 g/mol	logS: -2.65572	SlogP: -0.34968	Reactive groups: 0

Topological Properties
Globularity: 0.149021	Sterimol/B1: 2.03104	Sterimol/B2: 3.50307	Sterimol/B3: 3.84792
Sterimol/B4: 8.9589	Sterimol/L: 13.835

Surface and Volume Properties
Accessible surface: 555.994	Positive charged surface: 319.966	Negative charged surface: 236.027	Volume: 316.875
Hydrophobic surface: 358.077	Hydrophilic surface: 197.917

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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:

MMs00472443
AURORAFEINCHEMIE-ZINC05151693