MMsINC Database Search


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MMsINC code: MMs03965863

Type: Neutral
Formula: C₁₇H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)NCCCO)c1ccc(OCC)cc1

InChI:

InChI=1/C17H26N2O5S/c1-2-24-15-6-8-16(9-7-15)25(22,23)19-11-3-5-14(13-19)17(21)18-10-4-12-20/h6-9,14,20H,2-5,10-13H2,1H3,(H,18,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5841 kcal/mol

Physical Properties
Molecular Weight: 370.47 g/mol	logS: -2.15669	SlogP: 0.9846	Reactive groups: 0

Topological Properties
Globularity: 0.0940717	Sterimol/B1: 2.24196	Sterimol/B2: 3.97252	Sterimol/B3: 4.85724
Sterimol/B4: 9.40034	Sterimol/L: 17.6571

Surface and Volume Properties
Accessible surface: 645.567	Positive charged surface: 450.978	Negative charged surface: 194.589	Volume: 344.125
Hydrophobic surface: 465.997	Hydrophilic surface: 179.57

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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.