MMsINC Database Search


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MMsINC code: MMs00258316

Type: Ionized
Formula: C₁₃H₁₆NO₆S-

SMILES:

S(=O)(=O)(NCCCO)c1cc(ccc1OC)\C=C\C(=O)[O-]

InChI:

InChI=1/C13H17NO6S/c1-20-11-5-3-10(4-6-13(16)17)9-12(11)21(18,19)14-7-2-8-15/h3-6,9,14-15H,2,7-8H2,1H3,(H,16,17)/p-1/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.44069 kcal/mol

Physical Properties
Molecular Weight: 314.338 g/mol	logS: -2.00814	SlogP: -0.881	Reactive groups: 0

Topological Properties
Globularity: 0.104926	Sterimol/B1: 2.03646	Sterimol/B2: 3.79379	Sterimol/B3: 4.63616
Sterimol/B4: 8.0191	Sterimol/L: 16.6953

Surface and Volume Properties
Accessible surface: 542.644	Positive charged surface: 319.691	Negative charged surface: 222.954	Volume: 273.625
Hydrophobic surface: 301.021	Hydrophilic surface: 241.623

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

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:

MMs00258315
ASINEX-ZINC01812465