MMsINC Database Search


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MMsINC code: MMs02963083

Type: Neutral
Formula: C₁₇H₂₈N₂O₅S

SMILES:

S(=O)(=O)(NC(C(C)C)CC(=O)NCCCOC)c1ccc(OC)cc1

InChI:

InChI=1/C17H28N2O5S/c1-13(2)16(12-17(20)18-10-5-11-23-3)19-25(21,22)15-8-6-14(24-4)7-9-15/h6-9,13,16,19H,5,10-12H2,1-4H3,(H,18,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2155 kcal/mol

Physical Properties
Molecular Weight: 372.486 g/mol	logS: -2.40289	SlogP: 1.5409	Reactive groups: 0

Topological Properties
Globularity: 0.103876	Sterimol/B1: 2.82376	Sterimol/B2: 4.36854	Sterimol/B3: 5.55339
Sterimol/B4: 7.93556	Sterimol/L: 16.8895

Surface and Volume Properties
Accessible surface: 640.414	Positive charged surface: 489.636	Negative charged surface: 150.778	Volume: 353.5
Hydrophobic surface: 497.898	Hydrophilic surface: 142.516

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.