MMsINC Database Search


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MMsINC code: MMs00280819

Type: Neutral
Formula: C₂₁H₂₈N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCC(C)C)c1ccc(cc1)C)c1ccc(OCC)cc1

InChI:

InChI=1/C21H28N2O4S/c1-5-27-19-10-12-20(13-11-19)28(25,26)23(15-21(24)22-14-16(2)3)18-8-6-17(4)7-9-18/h6-13,16H,5,14-15H2,1-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5053 kcal/mol

Physical Properties
Molecular Weight: 404.531 g/mol	logS: -4.87713	SlogP: 3.36122	Reactive groups: 0

Topological Properties
Globularity: 0.0727591	Sterimol/B1: 2.92527	Sterimol/B2: 3.22061	Sterimol/B3: 5.41163
Sterimol/B4: 11.058	Sterimol/L: 18.5861

Surface and Volume Properties
Accessible surface: 712.45	Positive charged surface: 460.836	Negative charged surface: 251.614	Volume: 392.625
Hydrophobic surface: 563.263	Hydrophilic surface: 149.187

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.