MMsINC Database Search


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MMsINC code: MMs03155701

Type: Neutral
Formula: C₂₁H₂₈N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCCCOC(C)C)c1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C21H28N2O4S/c1-17(2)27-15-7-14-22-21(24)16-23(19-12-10-18(3)11-13-19)28(25,26)20-8-5-4-6-9-20/h4-6,8-13,17H,7,14-16H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5134 kcal/mol

Physical Properties
Molecular Weight: 404.531 g/mol	logS: -4.76762	SlogP: 3.12162	Reactive groups: 0

Topological Properties
Globularity: 0.0476372	Sterimol/B1: 2.1954	Sterimol/B2: 3.31541	Sterimol/B3: 4.59532
Sterimol/B4: 11.4529	Sterimol/L: 19.8434

Surface and Volume Properties
Accessible surface: 733.921	Positive charged surface: 470.24	Negative charged surface: 263.681	Volume: 394.25
Hydrophobic surface: 598.376	Hydrophilic surface: 135.545

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.