MMsINC Database Search


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MMsINC code: MMs00396870

Type: Neutral
Formula: C₂₂H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)c1ccccc1C(=O)Nc1ccc(OC)cc1)C

InChI:

InChI=1/C22H22N2O4S/c1-28-19-14-12-18(13-15-19)23-22(25)20-10-6-7-11-21(20)24(29(2,26)27)16-17-8-4-3-5-9-17/h3-15H,16H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.413 kcal/mol

Physical Properties
Molecular Weight: 410.494 g/mol	logS: -5.08671	SlogP: 4.1801	Reactive groups: 0

Topological Properties
Globularity: 0.188993	Sterimol/B1: 3.12954	Sterimol/B2: 3.7435	Sterimol/B3: 6.13149
Sterimol/B4: 6.69226	Sterimol/L: 15.6864

Surface and Volume Properties
Accessible surface: 599.184	Positive charged surface: 375.071	Negative charged surface: 224.113	Volume: 381.25
Hydrophobic surface: 529.22	Hydrophilic surface: 69.964

Pharmacophoric Properties
Hydrogen bond donors: 1	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.