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MMsINC code: MMs00485088

Type: Ionized
Formula: C₁₅H₂₅N₂O₅S-

SMILES:

S(CCC(NC(OC(C)(C)C)=O)C(=O)N1CCCC1C(=O)[O-])C

InChI:

InChI=1/C15H26N2O5S/c1-15(2,3)22-14(21)16-10(7-9-23-4)12(18)17-8-5-6-11(17)13(19)20/h10-11H,5-9H2,1-4H3,(H,16,21)(H,19,20)/p-1/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.163 kcal/mol

Physical Properties
Molecular Weight: 345.44 g/mol	logS: -2.89046	SlogP: 0.3737	Reactive groups: 0

Topological Properties
Globularity: 0.110373	Sterimol/B1: 2.40475	Sterimol/B2: 2.762	Sterimol/B3: 5.65643
Sterimol/B4: 9.45633	Sterimol/L: 14.8503

Surface and Volume Properties
Accessible surface: 613.238	Positive charged surface: 388.066	Negative charged surface: 225.173	Volume: 328
Hydrophobic surface: 388.308	Hydrophilic surface: 224.93

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00485087
BACHEM-ZINC04899603