MMsINC Database Search


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MMsINC code: MMs00264722

Type: Ionized
Formula: C₁₁H₁₄NO₄S-

SMILES:

S(CCC(NC(=O)c1ccoc1C)C(=O)[O-])C

InChI:

InChI=1/C11H15NO4S/c1-7-8(3-5-16-7)10(13)12-9(11(14)15)4-6-17-2/h3,5,9H,4,6H2,1-2H3,(H,12,13)(H,14,15)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.6951 kcal/mol

Physical Properties
Molecular Weight: 256.302 g/mol	logS: -2.89299	SlogP: 0.18942	Reactive groups: 0

Topological Properties
Globularity: 0.11542	Sterimol/B1: 2.46547	Sterimol/B2: 2.55218	Sterimol/B3: 4.18376
Sterimol/B4: 7.93574	Sterimol/L: 12.4683

Surface and Volume Properties
Accessible surface: 479.476	Positive charged surface: 235.701	Negative charged surface: 243.775	Volume: 232.375
Hydrophobic surface: 321.16	Hydrophilic surface: 158.316

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00264721
ASINEX-ZINC02186738