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MMsINC code: MMs02422774

Type: Ionized
Formula: C₁₃H₁₉N₂O₅S-

SMILES:

S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NC(OCC(C)C)=O

InChI:

InChI=1/C13H20N2O5S/c1-6(2)5-20-12(19)14-7-9(16)15-8(11(17)18)13(3,4)21-10(7)15/h6-8,10H,5H2,1-4H3,(H,14,19)(H,17,18)/p-1/t7-,8+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0284 kcal/mol

Physical Properties
Molecular Weight: 315.37 g/mol	logS: -2.71826	SlogP: -0.4506	Reactive groups: 0

Topological Properties
Globularity: 0.06435	Sterimol/B1: 3.04413	Sterimol/B2: 3.181	Sterimol/B3: 4.63075
Sterimol/B4: 5.71905	Sterimol/L: 16.2073

Surface and Volume Properties
Accessible surface: 553.88	Positive charged surface: 307.02	Negative charged surface: 218.264	Volume: 284.625
Hydrophobic surface: 280.353	Hydrophilic surface: 273.527

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs02422773
NCID-ZINC04974729