MMsINC Database Search


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MMsINC code: MMs01509508

Type: Neutral
Formula: C₁₉H₂₁NO₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(Oc1c(cccc1C)C)=O

InChI:

InChI=1/C19H21NO5S/c1-14-5-3-6-15(2)18(14)25-19(21)16-7-4-8-17(13-16)26(22,23)20-9-11-24-12-10-20/h3-8,13H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8483 kcal/mol

Physical Properties
Molecular Weight: 375.445 g/mol	logS: -4.02492	SlogP: 2.54354	Reactive groups: 0

Topological Properties
Globularity: 0.0878099	Sterimol/B1: 2.20157	Sterimol/B2: 2.9694	Sterimol/B3: 6.09023
Sterimol/B4: 6.71079	Sterimol/L: 17.1991

Surface and Volume Properties
Accessible surface: 619.308	Positive charged surface: 382.976	Negative charged surface: 236.332	Volume: 343
Hydrophobic surface: 531.478	Hydrophilic surface: 87.83

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.