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MMsINC code: MMs01388393

Type: Ionized
Formula: C₁₇H₁₆N₃O₆S-

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(=O)NCC(=O)[O-])c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C17H17N3O6S/c1-11(21)19-13-6-8-15(9-7-13)27(25,26)20-14-4-2-12(3-5-14)17(24)18-10-16(22)23/h2-9,20H,10H2,1H3,(H,18,24)(H,19,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.11 kcal/mol

Physical Properties
Molecular Weight: 390.396 g/mol	logS: -3.65859	SlogP: -0.0745	Reactive groups: 0

Topological Properties
Globularity: 0.091751	Sterimol/B1: 2.53276	Sterimol/B2: 4.06935	Sterimol/B3: 4.47484
Sterimol/B4: 9.55854	Sterimol/L: 17.3762

Surface and Volume Properties
Accessible surface: 629.837	Positive charged surface: 324.717	Negative charged surface: 305.12	Volume: 335.5
Hydrophobic surface: 358.146	Hydrophilic surface: 271.691

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 2	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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Parent related molecule:

MMs01388392
ENAMINE-ZINC03349139