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MMsINC code: MMs01322644

Type: Neutral
Formula: C₂₁H₁₈N₂O₅S₂

SMILES:

S(\C(=N/S(=O)(=O)c1ccc(OCC)cc1)\c1ccccc1)c1ncccc1C(O)=O

InChI:

InChI=1/C21H18N2O5S2/c1-2-28-16-10-12-17(13-11-16)30(26,27)23-19(15-7-4-3-5-8-15)29-20-18(21(24)25)9-6-14-22-20/h3-14H,2H2,1H3,(H,24,25)/b23-19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4173 kcal/mol

Physical Properties
Molecular Weight: 442.516 g/mol	logS: -6.10332	SlogP: 4.1063	Reactive groups: 0

Topological Properties
Globularity: 0.100653	Sterimol/B1: 3.91204	Sterimol/B2: 5.42774	Sterimol/B3: 5.84996
Sterimol/B4: 6.81619	Sterimol/L: 17.3471

Surface and Volume Properties
Accessible surface: 691.567	Positive charged surface: 397.946	Negative charged surface: 293.621	Volume: 383.75
Hydrophobic surface: 512.722	Hydrophilic surface: 178.845

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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

MMs01322645
ENAMINE-ZINC03237249