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MMsINC code: MMs00163910

Type: Neutral
Formula: C₁₉H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1C)C(=O)Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C19H22N2O5S/c1-4-21(5-2)27(25,26)17-12-15(7-6-13(17)3)18(22)20-16-10-8-14(9-11-16)19(23)24/h6-12H,4-5H2,1-3H3,(H,20,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1545 kcal/mol

Physical Properties
Molecular Weight: 390.46 g/mol	logS: -4.05272	SlogP: 2.97602	Reactive groups: 0

Topological Properties
Globularity: 0.0701149	Sterimol/B1: 2.50307	Sterimol/B2: 3.22926	Sterimol/B3: 6.15569
Sterimol/B4: 7.65276	Sterimol/L: 17.1802

Surface and Volume Properties
Accessible surface: 633.234	Positive charged surface: 369.968	Negative charged surface: 263.266	Volume: 355.375
Hydrophobic surface: 419.869	Hydrophilic surface: 213.365

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00163911
ASINEX-ZINC00786384