MMsINC Database Search


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MMsINC code: MMs01291481

Type: Neutral
Formula: C₂₂H₂₀N₂O₄S

SMILES:

S(=O)(=O)(Nc1ccccc1C(=O)Nc1ccc(cc1)C(=O)C)c1ccc(cc1)C

InChI:

InChI=1/C22H20N2O4S/c1-15-7-13-19(14-8-15)29(27,28)24-21-6-4-3-5-20(21)22(26)23-18-11-9-17(10-12-18)16(2)25/h3-14,24H,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4582 kcal/mol

Physical Properties
Molecular Weight: 408.478 g/mol	logS: -5.8029	SlogP: 4.25072	Reactive groups: 0

Topological Properties
Globularity: 0.107987	Sterimol/B1: 2.15971	Sterimol/B2: 2.37813	Sterimol/B3: 7.32208
Sterimol/B4: 9.11056	Sterimol/L: 16.7955

Surface and Volume Properties
Accessible surface: 660.584	Positive charged surface: 346.442	Negative charged surface: 314.142	Volume: 372.25
Hydrophobic surface: 516.725	Hydrophilic surface: 143.859

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.