MMsINC Database Search


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MMsINC code: MMs00341734

Type: Neutral
Formula: C₁₇H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)NCCO)c1cc(C)c(OCC)cc1

InChI:

InChI=1/C17H26N2O5S/c1-3-24-16-7-6-15(11-13(16)2)25(22,23)19-9-4-5-14(12-19)17(21)18-8-10-20/h6-7,11,14,20H,3-5,8-10,12H2,1-2H3,(H,18,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4153 kcal/mol

Physical Properties
Molecular Weight: 370.47 g/mol	logS: -2.11539	SlogP: 0.90292	Reactive groups: 0

Topological Properties
Globularity: 0.0442136	Sterimol/B1: 2.5463	Sterimol/B2: 2.5488	Sterimol/B3: 5.25771
Sterimol/B4: 7.26312	Sterimol/L: 19.5285

Surface and Volume Properties
Accessible surface: 644.007	Positive charged surface: 452.558	Negative charged surface: 191.45	Volume: 343.5
Hydrophobic surface: 480.489	Hydrophilic surface: 163.518

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.