MMsINC Database Search


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MMsINC code: MMs01413143

Type: Neutral
Formula: C₂₀H₂₃NO₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(OCc1ccccc1OCC)=O

InChI:

InChI=1/C20H23NO6S/c1-2-26-19-9-4-3-6-17(19)15-27-20(22)16-7-5-8-18(14-16)28(23,24)21-10-12-25-13-11-21/h3-9,14H,2,10-13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.245 kcal/mol

Physical Properties
Molecular Weight: 405.471 g/mol	logS: -4.11714	SlogP: 2.7296	Reactive groups: 0

Topological Properties
Globularity: 0.0298426	Sterimol/B1: 2.00009	Sterimol/B2: 3.63022	Sterimol/B3: 3.78606
Sterimol/B4: 8.70877	Sterimol/L: 18.8939

Surface and Volume Properties
Accessible surface: 678.08	Positive charged surface: 431.265	Negative charged surface: 246.815	Volume: 369.5
Hydrophobic surface: 545.321	Hydrophilic surface: 132.759

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.