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MMsINC code: MMs02235205

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)=40.365 kcal/mol

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

Topological Properties
Globularity: 0.154549	Sterimol/B1: 2.29099	Sterimol/B2: 3.59713	Sterimol/B3: 5.10072
Sterimol/B4: 7.23645	Sterimol/L: 13.8834

Surface and Volume Properties
Accessible surface: 505.51	Positive charged surface: 301.234	Negative charged surface: 204.276	Volume: 261.25
Hydrophobic surface: 253.593	Hydrophilic surface: 251.917

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:

MMs02235204
NCID-ZINC01576668