MMsINC Database Search


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MMsINC code: MMs01467045

Type: Neutral
Formula: C₂₁H₂₈N₂O₄S

SMILES:

S(=O)(=O)(N(CCC)CCC)c1cc(ccc1)C(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C21H28N2O4S/c1-4-14-23(15-5-2)28(25,26)20-9-7-8-17(16-20)21(24)22-18-10-12-19(13-11-18)27-6-3/h7-13,16H,4-6,14-15H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7418 kcal/mol

Physical Properties
Molecular Weight: 404.531 g/mol	logS: -4.70398	SlogP: 4.1483	Reactive groups: 0

Topological Properties
Globularity: 0.0254347	Sterimol/B1: 2.10413	Sterimol/B2: 2.34648	Sterimol/B3: 5.198
Sterimol/B4: 8.94265	Sterimol/L: 22.5791

Surface and Volume Properties
Accessible surface: 710.541	Positive charged surface: 444.722	Negative charged surface: 265.819	Volume: 392.75
Hydrophobic surface: 550.544	Hydrophilic surface: 159.997

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.