MMsINC Database Search


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MMsINC code: MMs01312144

Type: Neutral
Formula: C₂₂H₁₈N₂O₄S

SMILES:

S(=O)(=O)(Nc1cc2c(oc(C)c2C(=O)Nc2ccccc2)cc1)c1ccccc1

InChI:

InChI=1/C22H18N2O4S/c1-15-21(22(25)23-16-8-4-2-5-9-16)19-14-17(12-13-20(19)28-15)24-29(26,27)18-10-6-3-7-11-18/h2-14,24H,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5878 kcal/mol

Physical Properties
Molecular Weight: 406.462 g/mol	logS: -6.77543	SlogP: 4.79432	Reactive groups: 0

Topological Properties
Globularity: 0.13491	Sterimol/B1: 2.21675	Sterimol/B2: 3.10932	Sterimol/B3: 6.31324
Sterimol/B4: 8.68013	Sterimol/L: 15.8721

Surface and Volume Properties
Accessible surface: 653.199	Positive charged surface: 339.175	Negative charged surface: 310.361	Volume: 364.125
Hydrophobic surface: 528.492	Hydrophilic surface: 124.707

Pharmacophoric Properties
Hydrogen bond donors: 2	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.