MMsINC Database Search


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MMsINC code: MMs00408573

Type: Neutral
Formula: C₂₁H₂₆N₂O₄S

SMILES:

S(=O)(=O)(NCCC)c1cc(C)c(OCC(=O)N2CCc3c(C2)cccc3)cc1

InChI:

InChI=1/C21H26N2O4S/c1-3-11-22-28(25,26)19-8-9-20(16(2)13-19)27-15-21(24)23-12-10-17-6-4-5-7-18(17)14-23/h4-9,13,22H,3,10-12,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5262 kcal/mol

Physical Properties
Molecular Weight: 402.515 g/mol	logS: -3.98104	SlogP: 2.91339	Reactive groups: 0

Topological Properties
Globularity: 0.0847472	Sterimol/B1: 2.05546	Sterimol/B2: 4.11631	Sterimol/B3: 7.03769
Sterimol/B4: 7.5574	Sterimol/L: 18.125

Surface and Volume Properties
Accessible surface: 692.311	Positive charged surface: 437.47	Negative charged surface: 254.841	Volume: 381.75
Hydrophobic surface: 550.388	Hydrophilic surface: 141.923

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.