MMsINC Database Search


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MMsINC code: MMs00858798

Type: Neutral
Formula: C₂₀H₁₉N₃O₅S

SMILES:

S(=O)(=O)(Nc1ncccc1)c1ccc(NC(=O)c2c(OC)cccc2OC)cc1

InChI:

InChI=1/C20H19N3O5S/c1-27-16-6-5-7-17(28-2)19(16)20(24)22-14-9-11-15(12-10-14)29(25,26)23-18-8-3-4-13-21-18/h3-13H,1-2H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4074 kcal/mol

Physical Properties
Molecular Weight: 413.454 g/mol	logS: -4.17059	SlogP: 3.1519	Reactive groups: 0

Topological Properties
Globularity: 0.103661	Sterimol/B1: 2.42865	Sterimol/B2: 4.64248	Sterimol/B3: 5.59643
Sterimol/B4: 9.3604	Sterimol/L: 17.3187

Surface and Volume Properties
Accessible surface: 677.235	Positive charged surface: 432.023	Negative charged surface: 245.212	Volume: 365.25
Hydrophobic surface: 537.333	Hydrophilic surface: 139.902

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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: no related molecules available.