MMsINC Database Search


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MMsINC code: MMs01369382

Type: Neutral
Formula: C₂₅H₂₅NO₇S

SMILES:

S(=O)(=O)(N(C)c1ccccc1OC)c1ccc(cc1)C(OCc1cc(ccc1OC)C(=O)C)=O

InChI:

InChI=1/C25H25NO7S/c1-17(27)19-11-14-23(31-3)20(15-19)16-33-25(28)18-9-12-21(13-10-18)34(29,30)26(2)22-7-5-6-8-24(22)32-4/h5-15H,16H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.658 kcal/mol

Physical Properties
Molecular Weight: 483.541 g/mol	logS: -5.68496	SlogP: 4.3549	Reactive groups: 0

Topological Properties
Globularity: 0.0424281	Sterimol/B1: 2.46952	Sterimol/B2: 3.26384	Sterimol/B3: 5.06158
Sterimol/B4: 9.46367	Sterimol/L: 19.9931

Surface and Volume Properties
Accessible surface: 745.941	Positive charged surface: 470.417	Negative charged surface: 275.524	Volume: 442.125
Hydrophobic surface: 608.707	Hydrophilic surface: 137.234

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.