MMsINC Database Search


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MMsINC code: MMs00503831

Type: Ionized
Formula: C₁₅H₁₉N₂O₅S-

SMILES:

S(=O)(=O)(N1CCCC1C(=O)[O-])c1ccc(cc1)CCNC(=O)C

InChI:

InChI=1/C15H20N2O5S/c1-11(18)16-9-8-12-4-6-13(7-5-12)23(21,22)17-10-2-3-14(17)15(19)20/h4-7,14H,2-3,8-10H2,1H3,(H,16,18)(H,19,20)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1831 kcal/mol

Physical Properties
Molecular Weight: 339.392 g/mol	logS: -2.32207	SlogP: -0.73183	Reactive groups: 0

Topological Properties
Globularity: 0.0862809	Sterimol/B1: 3.25542	Sterimol/B2: 3.45395	Sterimol/B3: 5.26908
Sterimol/B4: 5.48618	Sterimol/L: 16.8173

Surface and Volume Properties
Accessible surface: 558.505	Positive charged surface: 331.76	Negative charged surface: 226.745	Volume: 304.375
Hydrophobic surface: 383.299	Hydrophilic surface: 175.206

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

search links for this molecule:

Parent related molecule:

MMs00503830
CHEMBLOCK-ZINC00269328