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MMsINC code: MMs00482366

Type: Ionized
Formula: C₁₁H₁₉N₂O₄S-

SMILES:

S(CCC(NC=O)C(=O)NC(C(C)C)C(=O)[O-])C

InChI:

InChI=1/C11H20N2O4S/c1-7(2)9(11(16)17)13-10(15)8(12-6-14)4-5-18-3/h6-9H,4-5H2,1-3H3,(H,12,14)(H,13,15)(H,16,17)/p-1/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1839 kcal/mol

Physical Properties
Molecular Weight: 275.349 g/mol	logS: -2.01265	SlogP: -1.2552	Reactive groups: 0

Topological Properties
Globularity: 0.0944675	Sterimol/B1: 2.51018	Sterimol/B2: 3.70064	Sterimol/B3: 4.5196
Sterimol/B4: 5.33276	Sterimol/L: 15.6262

Surface and Volume Properties
Accessible surface: 509.529	Positive charged surface: 301.54	Negative charged surface: 207.988	Volume: 261.5
Hydrophobic surface: 271.556	Hydrophilic surface: 237.973

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00482365
BACHEM-ZINC01576667