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MMsINC code: MMs02240333

Type: Ionized
Formula: C₁₂H₁₉N₂O₄S-

SMILES:

S1CC(N(C=O)C1(C)C)C(=O)NC(C(C)C)C(=O)[O-]

InChI:

InChI=1/C12H20N2O4S/c1-7(2)9(11(17)18)13-10(16)8-5-19-12(3,4)14(8)6-15/h6-9H,5H2,1-4H3,(H,13,16)(H,17,18)/p-1/t8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7401 kcal/mol

Physical Properties
Molecular Weight: 287.36 g/mol	logS: -2.56411	SlogP: -0.813	Reactive groups: 0

Topological Properties
Globularity: 0.148963	Sterimol/B1: 2.44997	Sterimol/B2: 3.54677	Sterimol/B3: 5.00719
Sterimol/B4: 5.52255	Sterimol/L: 13.2652

Surface and Volume Properties
Accessible surface: 484.995	Positive charged surface: 285.068	Negative charged surface: 199.927	Volume: 266.75
Hydrophobic surface: 241.465	Hydrophilic surface: 243.53

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

search links for this molecule:

Parent related molecule:

MMs02240332
NCID-ZINC01583469