MMsINC Database Search


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MMsINC code: MMs00182891

Type: Neutral
Formula: C₂₂H₂₀N₂O₄S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(=O)C)c1cc(ccc1)C(=O)Nc1ccccc1C

InChI:

InChI=1/C22H20N2O4S/c1-15-6-3-4-9-21(15)23-22(26)18-7-5-8-20(14-18)29(27,28)24-19-12-10-17(11-13-19)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)=97.6441 kcal/mol

Physical Properties
Molecular Weight: 408.478 g/mol	logS: -5.48945	SlogP: 4.25072	Reactive groups: 0

Topological Properties
Globularity: 0.0948959	Sterimol/B1: 2.46715	Sterimol/B2: 3.41685	Sterimol/B3: 5.4919
Sterimol/B4: 7.5388	Sterimol/L: 19.0968

Surface and Volume Properties
Accessible surface: 666.631	Positive charged surface: 349.056	Negative charged surface: 317.576	Volume: 375
Hydrophobic surface: 515.654	Hydrophilic surface: 150.977

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.