MMsINC Database Search


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MMsINC code: MMs03610546

Type: Neutral
Formula: C₂₁H₂₈N₂O₄S

SMILES:

S(=O)(=O)(N(CCc1ccccc1)CC(=O)NC(C)C)c1cc(C)c(OC)cc1

InChI:

InChI=1/C21H28N2O4S/c1-16(2)22-21(24)15-23(13-12-18-8-6-5-7-9-18)28(25,26)19-10-11-20(27-4)17(3)14-19/h5-11,14,16H,12-13,15H2,1-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7077 kcal/mol

Physical Properties
Molecular Weight: 404.531 g/mol	logS: -4.16565	SlogP: 2.76159	Reactive groups: 0

Topological Properties
Globularity: 0.162631	Sterimol/B1: 4.47792	Sterimol/B2: 4.96741	Sterimol/B3: 5.5375
Sterimol/B4: 7.89055	Sterimol/L: 15.7521

Surface and Volume Properties
Accessible surface: 682.354	Positive charged surface: 446.393	Negative charged surface: 235.961	Volume: 393.375
Hydrophobic surface: 563.285	Hydrophilic surface: 119.069

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.