MMsINC Database Search


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MMsINC code: MMs02032382

Type: Neutral
Formula: C₂₀H₁₉N₃O₅S

SMILES:

S(=O)(=O)(Nc1cc(cnc1)C(=O)Nc1ccccc1)c1cc(OC)c(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.129 kcal/mol

Physical Properties
Molecular Weight: 413.454 g/mol	logS: -3.85933	SlogP: 3.1519	Reactive groups: 0

Topological Properties
Globularity: 0.167842	Sterimol/B1: 2.4537	Sterimol/B2: 2.56471	Sterimol/B3: 6.8313
Sterimol/B4: 8.77103	Sterimol/L: 16.5278

Surface and Volume Properties
Accessible surface: 663.601	Positive charged surface: 434.875	Negative charged surface: 228.725	Volume: 365.5
Hydrophobic surface: 509.597	Hydrophilic surface: 154.004

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.