MMsINC Database Search


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MMsINC code: MMs00194610

Type: Neutral
Formula: C₁₈H₁₇N₃O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)n1c2c(nc1)cccc2

InChI:

InChI=1/C18H17N3O4S/c22-18(21-13-19-16-3-1-2-4-17(16)21)14-5-7-15(8-6-14)26(23,24)20-9-11-25-12-10-20/h1-8,13H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1308 kcal/mol

Physical Properties
Molecular Weight: 371.417 g/mol	logS: -4.05884	SlogP: 1.7457	Reactive groups: 0

Topological Properties
Globularity: 0.0885221	Sterimol/B1: 2.45597	Sterimol/B2: 3.44587	Sterimol/B3: 5.39793
Sterimol/B4: 6.46686	Sterimol/L: 16.4381

Surface and Volume Properties
Accessible surface: 584.81	Positive charged surface: 355.803	Negative charged surface: 229.007	Volume: 325.5
Hydrophobic surface: 456.918	Hydrophilic surface: 127.892

Pharmacophoric Properties
Hydrogen bond donors: 0	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.