MMsINC Database Search


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MMsINC code: MMs01467071

Type: Neutral
Formula: C₁₉H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C19H22N2O5S/c1-2-26-17-8-6-16(7-9-17)20-19(22)15-4-3-5-18(14-15)27(23,24)21-10-12-25-13-11-21/h3-9,14H,2,10-13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4522 kcal/mol

Physical Properties
Molecular Weight: 390.46 g/mol	logS: -3.9375	SlogP: 2.3585	Reactive groups: 0

Topological Properties
Globularity: 0.023892	Sterimol/B1: 3.13381	Sterimol/B2: 3.40632	Sterimol/B3: 4.31095
Sterimol/B4: 7.73134	Sterimol/L: 19.7058

Surface and Volume Properties
Accessible surface: 652.075	Positive charged surface: 420.694	Negative charged surface: 231.381	Volume: 352
Hydrophobic surface: 517.338	Hydrophilic surface: 134.737

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.