MMsINC Database Search


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MMsINC code: MMs02079295

Type: Neutral
Formula: C₂₂H₂₂N₂O₄S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(=O)Nc1cc(cc(c1)C)C)c1ccc(OC)cc1

InChI:

InChI=1/C22H22N2O4S/c1-15-11-16(2)13-19(12-15)23-22(25)17-5-4-6-18(14-17)24-29(26,27)21-9-7-20(28-3)8-10-21/h4-14,24H,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4086 kcal/mol

Physical Properties
Molecular Weight: 410.494 g/mol	logS: -6.01493	SlogP: 4.36514	Reactive groups: 0

Topological Properties
Globularity: 0.105798	Sterimol/B1: 3.12919	Sterimol/B2: 4.55599	Sterimol/B3: 5.06358
Sterimol/B4: 6.89146	Sterimol/L: 16.862

Surface and Volume Properties
Accessible surface: 685.598	Positive charged surface: 409.851	Negative charged surface: 275.748	Volume: 380.875
Hydrophobic surface: 557.644	Hydrophilic surface: 127.954

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.