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MMsINC code: MMs02888641

Type: Ionized
Formula: C₁₄H₁₉N₂O₅S-

SMILES:

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

InChI:

InChI=1/C14H20N2O5S/c1-11(17)16-12-6-8-13(9-7-12)22(20,21)15-10-4-2-3-5-14(18)19/h6-9,15H,2-5,10H2,1H3,(H,16,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.96778 kcal/mol

Physical Properties
Molecular Weight: 327.381 g/mol	logS: -2.17583	SlogP: 0.2336	Reactive groups: 0

Topological Properties
Globularity: 0.0631488	Sterimol/B1: 2.41521	Sterimol/B2: 3.40771	Sterimol/B3: 4.08849
Sterimol/B4: 8.50285	Sterimol/L: 17.9935

Surface and Volume Properties
Accessible surface: 588.857	Positive charged surface: 335.84	Negative charged surface: 253.017	Volume: 293.5
Hydrophobic surface: 349.98	Hydrophilic surface: 238.877

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02888640
PUBCHEM-ZINC02471987