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MMsINC code: MMs01368985

Type: Ionized
Formula: C₁₉H₂₀NO₅S-

SMILES:

S(=O)(=O)(N1CCc2c(cccc2)C1CC(=O)[O-])c1ccc(OCC)cc1

InChI:

InChI=1/C19H21NO5S/c1-2-25-15-7-9-16(10-8-15)26(23,24)20-12-11-14-5-3-4-6-17(14)18(20)13-19(21)22/h3-10,18H,2,11-13H2,1H3,(H,21,22)/p-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9113 kcal/mol

Physical Properties
Molecular Weight: 374.437 g/mol	logS: -3.76601	SlogP: 1.60887	Reactive groups: 0

Topological Properties
Globularity: 0.209099	Sterimol/B1: 4.31719	Sterimol/B2: 4.77866	Sterimol/B3: 4.85186
Sterimol/B4: 6.3448	Sterimol/L: 15.3893

Surface and Volume Properties
Accessible surface: 568.796	Positive charged surface: 327.878	Negative charged surface: 240.918	Volume: 341.875
Hydrophobic surface: 398.635	Hydrophilic surface: 170.161

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs01368984
ENAMINE-ZINC03319043