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MMsINC code: MMs00579123

Type: Neutral
Formula: C₁₉H₁₉N₃O₆S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(=O)NCC(O)=O)c1ccc(N2CCCC2=O)cc1

InChI:

InChI=1/C19H19N3O6S/c23-17-2-1-11-22(17)15-7-9-16(10-8-15)29(27,28)21-14-5-3-13(4-6-14)19(26)20-12-18(24)25/h3-10,21H,1-2,11-12H2,(H,20,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.301 kcal/mol

Physical Properties
Molecular Weight: 417.442 g/mol	logS: -3.51732	SlogP: 1.4286	Reactive groups: 0

Topological Properties
Globularity: 0.0923252	Sterimol/B1: 2.49608	Sterimol/B2: 5.34195	Sterimol/B3: 6.06932
Sterimol/B4: 6.95174	Sterimol/L: 17.1819

Surface and Volume Properties
Accessible surface: 656.504	Positive charged surface: 382.634	Negative charged surface: 273.87	Volume: 358.625
Hydrophobic surface: 388.786	Hydrophilic surface: 267.718

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00579124
CHEMBLOCK-ZINC04776570