MMsINC Database Search


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MMsINC code: MMs01493391

Type: Neutral
Formula: C₁₉H₂₁NO₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(OCCOc1ccccc1)=O

InChI:

InChI=1/C19H21NO6S/c21-19(26-15-14-25-17-4-2-1-3-5-17)16-6-8-18(9-7-16)27(22,23)20-10-12-24-13-11-20/h1-9H,10-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6273 kcal/mol

Physical Properties
Molecular Weight: 391.444 g/mol	logS: -3.81637	SlogP: 1.9433	Reactive groups: 0

Topological Properties
Globularity: 0.0392125	Sterimol/B1: 2.75505	Sterimol/B2: 3.52346	Sterimol/B3: 4.21508
Sterimol/B4: 7.92404	Sterimol/L: 18.7519

Surface and Volume Properties
Accessible surface: 665.225	Positive charged surface: 422.789	Negative charged surface: 242.436	Volume: 348.5
Hydrophobic surface: 554.731	Hydrophilic surface: 110.494

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.