MMsINC Database Search


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MMsINC code: MMs00164831

Type: Neutral
Formula: C₂₀H₁₉N₃O₅S

SMILES:

S(=O)(=O)(Nc1ncccc1)c1ccc(NC(=O)c2cc(OC)c(OC)cc2)cc1

InChI:

InChI=1/C20H19N3O5S/c1-27-17-11-6-14(13-18(17)28-2)20(24)22-15-7-9-16(10-8-15)29(25,26)23-19-5-3-4-12-21-19/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)=89.3905 kcal/mol

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

Topological Properties
Globularity: 0.0307839	Sterimol/B1: 2.33806	Sterimol/B2: 3.47138	Sterimol/B3: 4.0668
Sterimol/B4: 8.10491	Sterimol/L: 18.7104

Surface and Volume Properties
Accessible surface: 667.258	Positive charged surface: 424.375	Negative charged surface: 242.883	Volume: 361.75
Hydrophobic surface: 519.041	Hydrophilic surface: 148.217

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.