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MMsINC code: MMs03286625

Type: Ionized
Formula: C₁₃H₁₉N₂O₄S-

SMILES:

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

InChI:

InChI=1/C13H20N2O4S/c1-12(2,3)11(19)14-6-8(16)15-7(10(17)18)13(4,5)20-9(6)15/h6-7,9H,1-5H3,(H,14,19)(H,17,18)/p-1/t6-,7+,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7751 kcal/mol

Physical Properties
Molecular Weight: 299.371 g/mol	logS: -2.52336	SlogP: -0.6705	Reactive groups: 0

Topological Properties
Globularity: 0.11469	Sterimol/B1: 2.38971	Sterimol/B2: 2.94437	Sterimol/B3: 4.26756
Sterimol/B4: 6.26458	Sterimol/L: 14.1214

Surface and Volume Properties
Accessible surface: 501.906	Positive charged surface: 260.699	Negative charged surface: 212.393	Volume: 273.125
Hydrophobic surface: 257.007	Hydrophilic surface: 244.899

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:

MMs03286624
PUBCHEM-ZINC05496955