MMsINC Database Search


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MMsINC code: MMs00229802

Type: Neutral
Formula: C₁₇H₁₉N₃O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1OC)C(=O)Nc1cccnc1

InChI:

InChI=1/C17H19N3O5S/c1-24-15-5-4-13(17(21)19-14-3-2-6-18-12-14)11-16(15)26(22,23)20-7-9-25-10-8-20/h2-6,11-12H,7-10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.035 kcal/mol

Physical Properties
Molecular Weight: 377.421 g/mol	logS: -2.35215	SlogP: 1.3634	Reactive groups: 0

Topological Properties
Globularity: 0.0489823	Sterimol/B1: 2.13621	Sterimol/B2: 3.46903	Sterimol/B3: 4.15274
Sterimol/B4: 8.4531	Sterimol/L: 17.9897

Surface and Volume Properties
Accessible surface: 599.07	Positive charged surface: 426.86	Negative charged surface: 172.21	Volume: 329.75
Hydrophobic surface: 477.788	Hydrophilic surface: 121.282

Pharmacophoric Properties
Hydrogen bond donors: 1	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.