MMsINC Database Search


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MMsINC code: MMs00983477

Type: Neutral
Formula: C₂₂H₂₁NO₂S

SMILES:

s1c-2c(cc1C(=O)N(Cc1ccccc1)C(C)C)COc1c-2cccc1

InChI:

InChI=1/C22H21NO2S/c1-15(2)23(13-16-8-4-3-5-9-16)22(24)20-12-17-14-25-19-11-7-6-10-18(19)21(17)26-20/h3-12,15H,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.715 kcal/mol

Physical Properties
Molecular Weight: 363.481 g/mol	logS: -6.22197	SlogP: 5.8911	Reactive groups: 0

Topological Properties
Globularity: 0.0795714	Sterimol/B1: 2.59726	Sterimol/B2: 2.71434	Sterimol/B3: 4.87655
Sterimol/B4: 8.58111	Sterimol/L: 15.3095

Surface and Volume Properties
Accessible surface: 600.634	Positive charged surface: 360.49	Negative charged surface: 240.144	Volume: 349.5
Hydrophobic surface: 508.996	Hydrophilic surface: 91.638

Pharmacophoric Properties
Hydrogen bond donors: 0	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.