MMsINC Database Search


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MMsINC code: MMs01408520

Type: Neutral
Formula: C₁₉H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)COc1ccccc1OC)c1ccccc1

InChI:

InChI=1/C19H22N2O5S/c1-25-17-9-5-6-10-18(17)26-15-19(22)20-11-13-21(14-12-20)27(23,24)16-7-3-2-4-8-16/h2-10H,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.954 kcal/mol

Physical Properties
Molecular Weight: 390.46 g/mol	logS: -3.40896	SlogP: 1.6071	Reactive groups: 0

Topological Properties
Globularity: 0.0692262	Sterimol/B1: 2.77608	Sterimol/B2: 3.04591	Sterimol/B3: 5.701
Sterimol/B4: 6.53624	Sterimol/L: 18.2925

Surface and Volume Properties
Accessible surface: 648.373	Positive charged surface: 415.539	Negative charged surface: 232.834	Volume: 354.625
Hydrophobic surface: 545.222	Hydrophilic surface: 103.151

Pharmacophoric Properties
Hydrogen bond donors: 0	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.