MMsINC Database Search


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MMsINC code: MMs01449009

Type: Neutral
Formula: C₂₀H₂₃NO₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(OCCOc2ccccc2)=O)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9596 kcal/mol

Physical Properties
Molecular Weight: 405.471 g/mol	logS: -4.29029	SlogP: 2.25172	Reactive groups: 0

Topological Properties
Globularity: 0.0663881	Sterimol/B1: 2.21517	Sterimol/B2: 2.67387	Sterimol/B3: 5.01286
Sterimol/B4: 10.7344	Sterimol/L: 15.1896

Surface and Volume Properties
Accessible surface: 677.543	Positive charged surface: 446.763	Negative charged surface: 230.78	Volume: 369.375
Hydrophobic surface: 579.017	Hydrophilic surface: 98.526

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.