MMsINC Database Search


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MMsINC code: MMs01827893

Type: Ionized
Formula: C₁₃H₁₆NO₇S-

SMILES:

S(=O)(=O)(NCCO)c1cc(cc(OC)c1OC)\C=C\C(=O)[O-]

InChI:

InChI=1/C13H17NO7S/c1-20-10-7-9(3-4-12(16)17)8-11(13(10)21-2)22(18,19)14-5-6-15/h3-4,7-8,14-15H,5-6H2,1-2H3,(H,16,17)/p-1/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8562 kcal/mol

Physical Properties
Molecular Weight: 330.337 g/mol	logS: -1.85675	SlogP: -1.2625	Reactive groups: 0

Topological Properties
Globularity: 0.198924	Sterimol/B1: 2.50488	Sterimol/B2: 2.6929	Sterimol/B3: 5.79946
Sterimol/B4: 8.43122	Sterimol/L: 14.4153

Surface and Volume Properties
Accessible surface: 543.047	Positive charged surface: 350.356	Negative charged surface: 192.691	Volume: 281.75
Hydrophobic surface: 320.356	Hydrophilic surface: 222.691

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs01827892
IBS-ZINC02303171