MMsINC Database Search


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MMsINC code: MMs02269778

Type: Ionized
Formula: C₁₄H₁₇O₇S-

SMILES:

S(=O)(=O)([O-])C(C(C(OCC)=O)C(OCC)=O)c1ccccc1

InChI:

InChI=1/C14H18O7S/c1-3-20-13(15)11(14(16)21-4-2)12(22(17,18)19)10-8-6-5-7-9-10/h5-9,11-12H,3-4H2,1-2H3,(H,17,18,19)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.7459 kcal/mol

Physical Properties
Molecular Weight: 329.349 g/mol	logS: -2.67775	SlogP: 1.1108	Reactive groups: 0

Topological Properties
Globularity: 0.159281	Sterimol/B1: 3.18215	Sterimol/B2: 4.71301	Sterimol/B3: 5.47549
Sterimol/B4: 6.96544	Sterimol/L: 14.5593

Surface and Volume Properties
Accessible surface: 548.073	Positive charged surface: 315.455	Negative charged surface: 232.618	Volume: 282.625
Hydrophobic surface: 368.884	Hydrophilic surface: 179.189

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 3	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:

MMs02269777
NCID-ZINC01621955