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MMsINC code: MMs00994594

Type: Ionized
Formula: C₁₆H₁₈NO₅S-

SMILES:

S(=O)(=O)(N1CCCCC1C)c1cc2c(oc(C(=O)[O-])c2C)cc1

InChI:

InChI=1/C16H19NO5S/c1-10-5-3-4-8-17(10)23(20,21)12-6-7-14-13(9-12)11(2)15(22-14)16(18)19/h6-7,9-10H,3-5,8H2,1-2H3,(H,18,19)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0254 kcal/mol

Physical Properties
Molecular Weight: 336.388 g/mol	logS: -4.36837	SlogP: 1.66782	Reactive groups: 0

Topological Properties
Globularity: 0.148133	Sterimol/B1: 2.80533	Sterimol/B2: 4.0722	Sterimol/B3: 4.60145
Sterimol/B4: 6.99008	Sterimol/L: 14.3432

Surface and Volume Properties
Accessible surface: 529.761	Positive charged surface: 292.749	Negative charged surface: 233.352	Volume: 297.375
Hydrophobic surface: 357.436	Hydrophilic surface: 172.325

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00994593
CHEMDIV-ZINC05185063