MMsINC Database Search


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MMsINC code: MMs03617174

Type: Neutral
Formula: C₁₉H₁₉N₃O₃S

SMILES:

S(=O)(=O)(Nc1ccc(N2CCOCC2)cc1)c1c2c(ccc1)cncc2

InChI:

InChI=1/C19H19N3O3S/c23-26(24,19-3-1-2-15-14-20-9-8-18(15)19)21-16-4-6-17(7-5-16)22-10-12-25-13-11-22/h1-9,14,21H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.856 kcal/mol

Physical Properties
Molecular Weight: 369.445 g/mol	logS: -3.88535	SlogP: 2.8722	Reactive groups: 0

Topological Properties
Globularity: 0.159883	Sterimol/B1: 2.52744	Sterimol/B2: 4.38007	Sterimol/B3: 5.28523
Sterimol/B4: 7.06654	Sterimol/L: 14.9056

Surface and Volume Properties
Accessible surface: 577.27	Positive charged surface: 388.539	Negative charged surface: 181.533	Volume: 332.75
Hydrophobic surface: 461.004	Hydrophilic surface: 116.266

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.