MMsINC Database Search


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MMsINC code: MMs01466717

Type: Neutral
Formula: C₂₂H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1cc(ccc1)C(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C22H22N2O3S/c1-16-9-7-14-21(17(16)2)23-22(25)18-10-8-13-20(15-18)28(26,27)24(3)19-11-5-4-6-12-19/h4-15H,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.71 kcal/mol

Physical Properties
Molecular Weight: 394.495 g/mol	logS: -5.72668	SlogP: 4.38084	Reactive groups: 0

Topological Properties
Globularity: 0.0548429	Sterimol/B1: 4.40094	Sterimol/B2: 4.46094	Sterimol/B3: 4.72065
Sterimol/B4: 5.33612	Sterimol/L: 19.3765

Surface and Volume Properties
Accessible surface: 649.238	Positive charged surface: 368.901	Negative charged surface: 280.337	Volume: 371.875
Hydrophobic surface: 569.203	Hydrophilic surface: 80.035

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.