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MMsINC code: MMs02240335

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)=46.6436 kcal/mol

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

Topological Properties
Globularity: 0.246341	Sterimol/B1: 2.28687	Sterimol/B2: 3.92159	Sterimol/B3: 5.36912
Sterimol/B4: 6.32549	Sterimol/L: 11.8697

Surface and Volume Properties
Accessible surface: 463.741	Positive charged surface: 265.024	Negative charged surface: 198.717	Volume: 266.125
Hydrophobic surface: 230.889	Hydrophilic surface: 232.852

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:

MMs02240334
NCID-ZINC01583470