MMsINC Database Search


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MMsINC code: MMs00983522

Type: Neutral
Formula: C₂₂H₂₁NO₄S

SMILES:

s1c-2c(cc1C(=O)NCCc1ccc(OC)cc1OC)COc1c-2cccc1

InChI:

InChI=1/C22H21NO4S/c1-25-16-8-7-14(19(12-16)26-2)9-10-23-22(24)20-11-15-13-27-18-6-4-3-5-17(18)21(15)28-20/h3-8,11-12H,9-10,13H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.713 kcal/mol

Physical Properties
Molecular Weight: 395.479 g/mol	logS: -5.83577	SlogP: 4.56357	Reactive groups: 0

Topological Properties
Globularity: 0.0599759	Sterimol/B1: 2.65342	Sterimol/B2: 3.13547	Sterimol/B3: 5.48127
Sterimol/B4: 5.67767	Sterimol/L: 21.9244

Surface and Volume Properties
Accessible surface: 689.409	Positive charged surface: 453.143	Negative charged surface: 236.266	Volume: 369.625
Hydrophobic surface: 605.246	Hydrophilic surface: 84.163

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.