MMsINC Database Search


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MMsINC code: MMs01391969

Type: Neutral
Formula: C₁₇H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N1CC(OC(C1)C)C)c1ccc(cc1)C(=O)NCCCOC

InChI:

InChI=1/C17H26N2O5S/c1-13-11-19(12-14(2)24-13)25(21,22)16-7-5-15(6-8-16)17(20)18-9-4-10-23-3/h5-8,13-14H,4,9-12H2,1-3H3,(H,18,20)/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0938 kcal/mol

Physical Properties
Molecular Weight: 370.47 g/mol	logS: -2.73488	SlogP: 1.2508	Reactive groups: 0

Topological Properties
Globularity: 0.0796552	Sterimol/B1: 2.84236	Sterimol/B2: 4.53155	Sterimol/B3: 5.41303
Sterimol/B4: 6.4091	Sterimol/L: 19.0665

Surface and Volume Properties
Accessible surface: 625.403	Positive charged surface: 449.81	Negative charged surface: 175.593	Volume: 347.25
Hydrophobic surface: 471.665	Hydrophilic surface: 153.738

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.