MMsINC Database Search


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MMsINC code: MMs00164832

Type: Neutral
Formula: C₂₀H₁₉N₃O₄S

SMILES:

S(=O)(=O)(Nc1ncccc1)c1ccc(NC(=O)c2ccccc2OCC)cc1

InChI:

InChI=1/C20H19N3O4S/c1-2-27-18-8-4-3-7-17(18)20(24)22-15-10-12-16(13-11-15)28(25,26)23-19-9-5-6-14-21-19/h3-14H,2H2,1H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1225 kcal/mol

Physical Properties
Molecular Weight: 397.455 g/mol	logS: -4.44742	SlogP: 3.5334	Reactive groups: 0

Topological Properties
Globularity: 0.0351163	Sterimol/B1: 2.46686	Sterimol/B2: 3.46523	Sterimol/B3: 4.21214
Sterimol/B4: 8.79245	Sterimol/L: 17.4778

Surface and Volume Properties
Accessible surface: 653.829	Positive charged surface: 382.063	Negative charged surface: 271.766	Volume: 357.5
Hydrophobic surface: 506.877	Hydrophilic surface: 146.952

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.