MMsINC Database Search


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MMsINC code: MMs02872107

Type: Neutral
Formula: C₂₁H₂₈N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCCCOCC)c1cc(C)c(cc1)C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6686 kcal/mol

Physical Properties
Molecular Weight: 404.531 g/mol	logS: -4.91433	SlogP: 3.04154	Reactive groups: 0

Topological Properties
Globularity: 0.124141	Sterimol/B1: 3.87053	Sterimol/B2: 4.51684	Sterimol/B3: 5.44553
Sterimol/B4: 7.83443	Sterimol/L: 18.7813

Surface and Volume Properties
Accessible surface: 697.226	Positive charged surface: 462.644	Negative charged surface: 234.582	Volume: 392.75
Hydrophobic surface: 580.788	Hydrophilic surface: 116.438

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.