MMsINC Database Search


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MMsINC code: MMs01500522

Type: Neutral
Formula: C₂₀H₂₃NO₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(OCCc1ccc(OC)cc1)=O

InChI:

InChI=1/C20H23NO6S/c1-25-18-7-5-16(6-8-18)9-12-27-20(22)17-3-2-4-19(15-17)28(23,24)21-10-13-26-14-11-21/h2-8,15H,9-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7438 kcal/mol

Physical Properties
Molecular Weight: 405.471 g/mol	logS: -3.8514	SlogP: 2.11557	Reactive groups: 0

Topological Properties
Globularity: 0.0348286	Sterimol/B1: 3.42628	Sterimol/B2: 3.89685	Sterimol/B3: 4.77917
Sterimol/B4: 6.87431	Sterimol/L: 21.7194

Surface and Volume Properties
Accessible surface: 689.141	Positive charged surface: 462.604	Negative charged surface: 226.537	Volume: 370.875
Hydrophobic surface: 572.229	Hydrophilic surface: 116.912

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.