MMsINC Database Search


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MMsINC code: MMs01616093

Type: Neutral
Formula: C₁₉H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)NCc1ccccc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6418 kcal/mol

Physical Properties
Molecular Weight: 390.46 g/mol	logS: -3.55433	SlogP: 1.9125	Reactive groups: 0

Topological Properties
Globularity: 0.0717263	Sterimol/B1: 2.18305	Sterimol/B2: 2.31927	Sterimol/B3: 6.14861
Sterimol/B4: 7.28348	Sterimol/L: 17.7337

Surface and Volume Properties
Accessible surface: 652.707	Positive charged surface: 434.718	Negative charged surface: 217.989	Volume: 354.25
Hydrophobic surface: 538.309	Hydrophilic surface: 114.398

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.