MMsINC Database Search


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MMsINC code: MMs00899449

Type: Neutral
Formula: C₂₁H₂₇NO₅S

SMILES:

S(=O)(=O)(Cc1ccccc1C)CCC(=O)NCc1cc(OC)c(OCC)cc1

InChI:

InChI=1/C21H27NO5S/c1-4-27-19-10-9-17(13-20(19)26-3)14-22-21(23)11-12-28(24,25)15-18-8-6-5-7-16(18)2/h5-10,13H,4,11-12,14-15H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5477 kcal/mol

Physical Properties
Molecular Weight: 405.515 g/mol	logS: -4.19389	SlogP: 3.55642	Reactive groups: 0

Topological Properties
Globularity: 0.0411264	Sterimol/B1: 2.50396	Sterimol/B2: 2.65417	Sterimol/B3: 5.67208
Sterimol/B4: 7.35205	Sterimol/L: 22.5353

Surface and Volume Properties
Accessible surface: 727.034	Positive charged surface: 485.43	Negative charged surface: 241.604	Volume: 389
Hydrophobic surface: 593.87	Hydrophilic surface: 133.164

Pharmacophoric Properties
Hydrogen bond donors: 1	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.