MMsINC Database Search


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MMsINC code: MMs01530945

Type: Neutral
Formula: C₁₆H₁₇N₃O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(nc1)Nc1cc2OCOc2cc1

InChI:

InChI=1/C16H17N3O5S/c20-25(21,19-5-7-22-8-6-19)13-2-4-16(17-10-13)18-12-1-3-14-15(9-12)24-11-23-14/h1-4,9-10H,5-8,11H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3366 kcal/mol

Physical Properties
Molecular Weight: 363.394 g/mol	logS: -2.21846	SlogP: 1.5748	Reactive groups: 0

Topological Properties
Globularity: 0.0622513	Sterimol/B1: 2.48872	Sterimol/B2: 3.61778	Sterimol/B3: 5.45171
Sterimol/B4: 6.13404	Sterimol/L: 16.6828

Surface and Volume Properties
Accessible surface: 576.446	Positive charged surface: 398.01	Negative charged surface: 178.436	Volume: 309.375
Hydrophobic surface: 424.805	Hydrophilic surface: 151.641

Pharmacophoric Properties
Hydrogen bond donors: 1	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.