MMsINC Database Search


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MMsINC code: MMs00832801

Type: Ionized
Formula: C₁₃H₁₁N₂O₅S-

SMILES:

S(=O)(=O)(Nc1cccnc1)c1cc(C(=O)[O-])c(OC)cc1

InChI:

InChI=1/C13H12N2O5S/c1-20-12-5-4-10(7-11(12)13(16)17)21(18,19)15-9-3-2-6-14-8-9/h2-8,15H,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9633 kcal/mol

Physical Properties
Molecular Weight: 307.306 g/mol	logS: -2.06881	SlogP: 0.2545	Reactive groups: 0

Topological Properties
Globularity: 0.242766	Sterimol/B1: 3.56522	Sterimol/B2: 3.71929	Sterimol/B3: 5.40906
Sterimol/B4: 6.446	Sterimol/L: 12.5357

Surface and Volume Properties
Accessible surface: 479.553	Positive charged surface: 273.15	Negative charged surface: 206.403	Volume: 255.125
Hydrophobic surface: 287.994	Hydrophilic surface: 191.559

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00832800
CHEMDIV-ZINC00102941