MMsINC Database Search


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MMsINC code: MMs01361464

Type: Neutral
Formula: C₂₂H₂₀N₂O₄S

SMILES:

S(=O)(=O)(NC(=O)C)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1

InChI:

InChI=1/C22H20N2O4S/c1-16(25)24-29(27,28)20-14-12-19(13-15-20)23-22(26)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,21H,1H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7204 kcal/mol

Physical Properties
Molecular Weight: 408.478 g/mol	logS: -5.49134	SlogP: 3.282	Reactive groups: 0

Topological Properties
Globularity: 0.0905299	Sterimol/B1: 2.3665	Sterimol/B2: 5.64344	Sterimol/B3: 5.80863
Sterimol/B4: 5.92227	Sterimol/L: 17.304

Surface and Volume Properties
Accessible surface: 669.357	Positive charged surface: 355.463	Negative charged surface: 313.894	Volume: 372.875
Hydrophobic surface: 536.018	Hydrophilic surface: 133.339

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.