MMsINC Database Search


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MMsINC code: MMs01471832

Type: Neutral
Formula: C₂₆H₂₇NO₇S

SMILES:

S(=O)(=O)(N(CC)c1ccccc1)c1cc(ccc1C)C(OCC(=O)c1cc(OC)c(OC)cc1
)=O

InChI:

InChI=1/C26H27NO7S/c1-5-27(21-9-7-6-8-10-21)35(30,31)25-16-20(12-11-18(25)2)26(29)34-17-22(28)19-13-14-23(32-3)24(15-19)33-4/h6-16H,5,17H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.5 kcal/mol

Physical Properties
Molecular Weight: 497.568 g/mol	logS: -6.19172	SlogP: 4.26712	Reactive groups: 0

Topological Properties
Globularity: 0.0558149	Sterimol/B1: 2.56239	Sterimol/B2: 5.60807	Sterimol/B3: 7.06893
Sterimol/B4: 7.48773	Sterimol/L: 18.7669

Surface and Volume Properties
Accessible surface: 781.218	Positive charged surface: 500.36	Negative charged surface: 280.857	Volume: 454.625
Hydrophobic surface: 634.584	Hydrophilic surface: 146.634

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.