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MMsINC code: MMs01803001

Type: Ionized
Formula: C₁₆H₂₇N₂O₅S-

SMILES:

S(CCC(NC(=O)C1CCN(CC1)C(OC(C)(C)C)=O)C(=O)[O-])C

InChI:

InChI=1/C16H28N2O5S/c1-16(2,3)23-15(22)18-8-5-11(6-9-18)13(19)17-12(14(20)21)7-10-24-4/h11-12H,5-10H2,1-4H3,(H,17,19)(H,20,21)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9608 kcal/mol

Physical Properties
Molecular Weight: 359.467 g/mol	logS: -2.64694	SlogP: 0.6213	Reactive groups: 0

Topological Properties
Globularity: 0.0538357	Sterimol/B1: 2.17932	Sterimol/B2: 4.29276	Sterimol/B3: 5.47281
Sterimol/B4: 6.41681	Sterimol/L: 17.9114

Surface and Volume Properties
Accessible surface: 646.573	Positive charged surface: 424.467	Negative charged surface: 222.106	Volume: 342.375
Hydrophobic surface: 426.932	Hydrophilic surface: 219.641

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01803000
IBS-ZINC02207604