MMsINC Database Search


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MMsINC code: MMs00983207

Type: Neutral
Formula: C₂₂H₂₁NO₂S

SMILES:

s1c2-c3c(OCc2cc1C(=O)NCCc1cc(ccc1)C)cccc3C

InChI:

InChI=1/C22H21NO2S/c1-14-5-3-7-16(11-14)9-10-23-22(24)19-12-17-13-25-18-8-4-6-15(2)20(18)21(17)26-19/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)=97.3826 kcal/mol

Physical Properties
Molecular Weight: 363.481 g/mol	logS: -6.68285	SlogP: 5.16321	Reactive groups: 0

Topological Properties
Globularity: 0.0400701	Sterimol/B1: 2.22602	Sterimol/B2: 5.02166	Sterimol/B3: 5.07648
Sterimol/B4: 6.06411	Sterimol/L: 19.9635

Surface and Volume Properties
Accessible surface: 637.642	Positive charged surface: 382.846	Negative charged surface: 254.796	Volume: 353.75
Hydrophobic surface: 566.59	Hydrophilic surface: 71.052

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.