MMsINC Database Search


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MMsINC code: MMs01699016

Type: Neutral
Formula: C₁₇H₁₉N₃O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(NC(=O)c2ccncc2)c(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5925 kcal/mol

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

Topological Properties
Globularity: 0.0651449	Sterimol/B1: 1.98037	Sterimol/B2: 2.92401	Sterimol/B3: 4.45252
Sterimol/B4: 9.84305	Sterimol/L: 16.3943

Surface and Volume Properties
Accessible surface: 615.796	Positive charged surface: 449.422	Negative charged surface: 166.374	Volume: 330
Hydrophobic surface: 493.474	Hydrophilic surface: 122.322

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.