MMsINC Database Search


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MMsINC code: MMs01660466

Type: Neutral
Formula: C₁₉H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc2[nH]c(nc2cc1)COc1ccccc1C

InChI:

InChI=1/C19H21N3O4S/c1-14-4-2-3-5-18(14)26-13-19-20-16-7-6-15(12-17(16)21-19)27(23,24)22-8-10-25-11-9-22/h2-7,12H,8-11,13H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5222 kcal/mol

Physical Properties
Molecular Weight: 387.46 g/mol	logS: -3.82019	SlogP: 2.73762	Reactive groups: 0

Topological Properties
Globularity: 0.0310524	Sterimol/B1: 2.39458	Sterimol/B2: 3.50856	Sterimol/B3: 3.8368
Sterimol/B4: 7.97987	Sterimol/L: 19.491

Surface and Volume Properties
Accessible surface: 635.369	Positive charged surface: 408.465	Negative charged surface: 226.903	Volume: 349.25
Hydrophobic surface: 524.65	Hydrophilic surface: 110.719

Pharmacophoric Properties
Hydrogen bond donors: 2	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.