MMsINC Database Search


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MMsINC code: MMs01391603

Type: Neutral
Formula: C₂₆H₂₅NO₇S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)COC(=O)c1ccccc1OCc1ccccc1

InChI:

InChI=1/C26H25NO7S/c28-24(21-10-12-22(13-11-21)35(30,31)27-14-16-32-17-15-27)19-34-26(29)23-8-4-5-9-25(23)33-18-20-6-2-1-3-7-20/h1-13H,14-19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.972 kcal/mol

Physical Properties
Molecular Weight: 495.552 g/mol	logS: -5.88918	SlogP: 3.5926	Reactive groups: 0

Topological Properties
Globularity: 0.033188	Sterimol/B1: 2.55014	Sterimol/B2: 3.69667	Sterimol/B3: 3.91508
Sterimol/B4: 11.5029	Sterimol/L: 19.923

Surface and Volume Properties
Accessible surface: 806.503	Positive charged surface: 485.586	Negative charged surface: 320.917	Volume: 447.875
Hydrophobic surface: 667.385	Hydrophilic surface: 139.118

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.