MMsINC Database Search


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MMsINC code: MMs01308309

Type: Ionized
Formula: C₁₃H₁₂NO₄S-

SMILES:

s1c2c(nc1CC(OC(=O)C)CC(=O)[O-])cccc2

InChI:

InChI=1/C13H13NO4S/c1-8(15)18-9(7-13(16)17)6-12-14-10-4-2-3-5-11(10)19-12/h2-5,9H,6-7H2,1H3,(H,16,17)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.8329 kcal/mol

Physical Properties
Molecular Weight: 278.308 g/mol	logS: -2.49058	SlogP: 0.91047	Reactive groups: 0

Topological Properties
Globularity: 0.0986681	Sterimol/B1: 2.06984	Sterimol/B2: 3.28795	Sterimol/B3: 3.78573
Sterimol/B4: 7.24412	Sterimol/L: 14.2176

Surface and Volume Properties
Accessible surface: 484.451	Positive charged surface: 247.967	Negative charged surface: 236.484	Volume: 245.5
Hydrophobic surface: 354.582	Hydrophilic surface: 129.869

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01308308
ENAMINE-ZINC03213066