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MMsINC code: MMs01969617

Type: Ionized
Formula: C₁₅H₁₈FN₂O₅S-

SMILES:

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

InChI:

InChI=1/C15H19FN2O5S/c1-10(15(20)21)17-14(19)11-6-8-18(9-7-11)24(22,23)13-4-2-12(16)3-5-13/h2-5,10-11H,6-9H2,1H3,(H,17,19)(H,20,21)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.058 kcal/mol

Physical Properties
Molecular Weight: 357.382 g/mol	logS: -2.65835	SlogP: -0.519	Reactive groups: 0

Topological Properties
Globularity: 0.183925	Sterimol/B1: 2.79276	Sterimol/B2: 4.93582	Sterimol/B3: 5.06612
Sterimol/B4: 5.3704	Sterimol/L: 14.1138

Surface and Volume Properties
Accessible surface: 550.188	Positive charged surface: 297.846	Negative charged surface: 252.341	Volume: 303.125
Hydrophobic surface: 356.161	Hydrophilic surface: 194.027

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:

MMs01969616
IBS-ZINC06759385