MMsINC Database Search


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MMsINC code: MMs03337069

Type: Neutral
Formula: C₁₆H₂₆NO₄S+

SMILES:

[S+](CCC(=O)Nc1ccc(OCC(O)COCC)cc1)(C)C

InChI:

InChI=1/C16H25NO4S/c1-4-20-11-14(18)12-21-15-7-5-13(6-8-15)17-16(19)9-10-22(2)3/h5-8,14,18H,4,9-12H2,1-3H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.29 kcal/mol

Physical Properties
Molecular Weight: 328.453 g/mol	logS: -2.64808	SlogP: 1.6693	Reactive groups: 0

Topological Properties
Globularity: 0.0217451	Sterimol/B1: 2.40101	Sterimol/B2: 3.88437	Sterimol/B3: 3.96901
Sterimol/B4: 4.23148	Sterimol/L: 23.1986

Surface and Volume Properties
Accessible surface: 654.776	Positive charged surface: 476.079	Negative charged surface: 178.697	Volume: 328.375
Hydrophobic surface: 470.75	Hydrophilic surface: 184.026

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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.