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MMsINC code: MMs01781796

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6792 kcal/mol

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

Topological Properties
Globularity: 0.0997001	Sterimol/B1: 3.21406	Sterimol/B2: 4.72895	Sterimol/B3: 4.90757
Sterimol/B4: 6.53675	Sterimol/L: 17.0504

Surface and Volume Properties
Accessible surface: 638.501	Positive charged surface: 416.395	Negative charged surface: 222.106	Volume: 345.125
Hydrophobic surface: 415.472	Hydrophilic surface: 223.029

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:

MMs01781795
IBS-ZINC02083416