MMsINC Database Search


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MMsINC code: MMs01346316

Type: Neutral
Formula: C₁₈H₁₉N₃O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc2nc(oc2cc1)Nc1ccc(OC)cc1

InChI:

InChI=1/C18H19N3O5S/c1-24-14-4-2-13(3-5-14)19-18-20-16-12-15(6-7-17(16)26-18)27(22,23)21-8-10-25-11-9-21/h2-7,12H,8-11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6341 kcal/mol

Physical Properties
Molecular Weight: 389.432 g/mol	logS: -4.49237	SlogP: 2.6009	Reactive groups: 0

Topological Properties
Globularity: 0.036294	Sterimol/B1: 2.90531	Sterimol/B2: 3.1786	Sterimol/B3: 4.53365
Sterimol/B4: 4.94212	Sterimol/L: 19.9229

Surface and Volume Properties
Accessible surface: 632.396	Positive charged surface: 431.658	Negative charged surface: 200.738	Volume: 339.625
Hydrophobic surface: 486.926	Hydrophilic surface: 145.47

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.