MMsINC Database Search


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MMsINC code: MMs01665749

Type: Neutral
Formula: C₂₀H₁₉N₃O₅S

SMILES:

S(=O)(=O)(Nc1ccc(OC)cc1)c1cc(ccc1)C(=O)Nc1ccc(OC)nc1

InChI:

InChI=1/C20H19N3O5S/c1-27-17-9-6-15(7-10-17)23-29(25,26)18-5-3-4-14(12-18)20(24)22-16-8-11-19(28-2)21-13-16/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)=96.4091 kcal/mol

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

Topological Properties
Globularity: 0.0684187	Sterimol/B1: 2.38761	Sterimol/B2: 4.09158	Sterimol/B3: 4.66143
Sterimol/B4: 8.14202	Sterimol/L: 21.0744

Surface and Volume Properties
Accessible surface: 675.885	Positive charged surface: 445.046	Negative charged surface: 230.839	Volume: 366.125
Hydrophobic surface: 521.035	Hydrophilic surface: 154.85

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