MMsINC Database Search


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MMsINC code: MMs02773052

Type: Neutral
Formula: C₂₂H₂₃NO₂S

SMILES:

S(=O)(=O)(N(Cc1ccccc1C)c1cc(C)c(cc1)C)c1ccccc1

InChI:

InChI=1/C22H23NO2S/c1-17-13-14-21(15-19(17)3)23(16-20-10-8-7-9-18(20)2)26(24,25)22-11-5-4-6-12-22/h4-15H,16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.367 kcal/mol

Physical Properties
Molecular Weight: 365.497 g/mol	logS: -6.31196	SlogP: 5.27376	Reactive groups: 0

Topological Properties
Globularity: 0.213234	Sterimol/B1: 2.62966	Sterimol/B2: 2.99847	Sterimol/B3: 5.25218
Sterimol/B4: 9.18921	Sterimol/L: 14.9718

Surface and Volume Properties
Accessible surface: 598.348	Positive charged surface: 327.456	Negative charged surface: 270.892	Volume: 359.875
Hydrophobic surface: 557.162	Hydrophilic surface: 41.186

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.