MMsINC Database Search


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MMsINC code: MMs03303430

Type: Neutral
Formula: C₂₂H₂₃NO₂S

SMILES:

S(=O)(=O)(NCCC(c1ccccc1)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C22H23NO2S/c1-18-12-14-21(15-13-18)26(24,25)23-17-16-22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,22-23H,16-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7996 kcal/mol

Physical Properties
Molecular Weight: 365.497 g/mol	logS: -5.37038	SlogP: 4.49552	Reactive groups: 0

Topological Properties
Globularity: 0.115505	Sterimol/B1: 3.80938	Sterimol/B2: 3.95107	Sterimol/B3: 4.42801
Sterimol/B4: 7.37989	Sterimol/L: 17.3838

Surface and Volume Properties
Accessible surface: 642.366	Positive charged surface: 351.382	Negative charged surface: 290.983	Volume: 359.625
Hydrophobic surface: 558.823	Hydrophilic surface: 83.543

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.