MMsINC Database Search


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MMsINC code: MMs00929479

Type: Neutral
Formula: C₁₉H₂₀N₂O₅S

SMILES:

S(=O)(=O)(Nc1cc(OC)ccc1OC)c1c2c(nccc2)c(OCC)cc1

InChI:

InChI=1/C19H20N2O5S/c1-4-26-17-9-10-18(14-6-5-11-20-19(14)17)27(22,23)21-15-12-13(24-2)7-8-16(15)25-3/h5-12,21H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.601 kcal/mol

Physical Properties
Molecular Weight: 388.444 g/mol	logS: -4.11361	SlogP: 3.4515	Reactive groups: 0

Topological Properties
Globularity: 0.238159	Sterimol/B1: 2.98712	Sterimol/B2: 4.61164	Sterimol/B3: 6.62244
Sterimol/B4: 8.27448	Sterimol/L: 13.8507

Surface and Volume Properties
Accessible surface: 618.784	Positive charged surface: 438.06	Negative charged surface: 177.77	Volume: 343.125
Hydrophobic surface: 487.856	Hydrophilic surface: 130.928

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.