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MMsINC code: MMs01251263

Type: Ionized
Formula: C₁₉H₁₉N₂O₆S-

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1ccccc1C(=O)[O-])c1ccc(OC)cc1

InChI:

InChI=1/C19H20N2O6S/c1-27-14-6-8-15(9-7-14)28(25,26)21-12-10-20(11-13-21)18(22)16-4-2-3-5-17(16)19(23)24/h2-9H,10-13H2,1H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6703 kcal/mol

Physical Properties
Molecular Weight: 403.435 g/mol	logS: -3.56199	SlogP: 0.2054	Reactive groups: 0

Topological Properties
Globularity: 0.123343	Sterimol/B1: 2.84221	Sterimol/B2: 3.6601	Sterimol/B3: 4.97518
Sterimol/B4: 8.27196	Sterimol/L: 16.2339

Surface and Volume Properties
Accessible surface: 615.911	Positive charged surface: 355.933	Negative charged surface: 259.979	Volume: 354.125
Hydrophobic surface: 447.72	Hydrophilic surface: 168.191

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs01251262
ENAMINE-ZINC02457723