MMsINC Database Search


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MMsINC code: MMs01556089

Type: Neutral
Formula: C₂₀H₂₃NO₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(OCCOc1cc(ccc1)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2569 kcal/mol

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

Topological Properties
Globularity: 0.0402776	Sterimol/B1: 2.14637	Sterimol/B2: 2.55845	Sterimol/B3: 5.20235
Sterimol/B4: 9.14359	Sterimol/L: 18.7948

Surface and Volume Properties
Accessible surface: 692.852	Positive charged surface: 450.067	Negative charged surface: 242.785	Volume: 369.75
Hydrophobic surface: 584.332	Hydrophilic surface: 108.52

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.