MMsINC Database Search


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MMsINC code: MMs01782513

Type: Neutral
Formula: C₂₄H₂₇NO₆S

SMILES:

S(=O)(=O)(NCCCCCC(Oc1cc2OC(=O)C(C)=C(c2cc1)C)=O)c1ccc(cc1)C

InChI:

InChI=1/C24H27NO6S/c1-16-8-11-20(12-9-16)32(28,29)25-14-6-4-5-7-23(26)30-19-10-13-21-17(2)18(3)24(27)31-22(21)15-19/h8-13,15,25H,4-7,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5794 kcal/mol

Physical Properties
Molecular Weight: 457.547 g/mol	logS: -6.05798	SlogP: 4.15172	Reactive groups: 0

Topological Properties
Globularity: 0.0313263	Sterimol/B1: 2.16966	Sterimol/B2: 3.15009	Sterimol/B3: 4.50683
Sterimol/B4: 7.43688	Sterimol/L: 24.7873

Surface and Volume Properties
Accessible surface: 784.266	Positive charged surface: 464.482	Negative charged surface: 319.784	Volume: 423.875
Hydrophobic surface: 608.09	Hydrophilic surface: 176.176

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.