MMsINC Database Search


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MMsINC code: MMs00832800

Type: Neutral
Formula: C₁₃H₁₂N₂O₅S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4612 kcal/mol

Physical Properties
Molecular Weight: 308.314 g/mol	logS: -1.80836	SlogP: 1.5892	Reactive groups: 0

Topological Properties
Globularity: 0.160631	Sterimol/B1: 1.99797	Sterimol/B2: 3.85654	Sterimol/B3: 4.31055
Sterimol/B4: 7.77836	Sterimol/L: 12.4257

Surface and Volume Properties
Accessible surface: 494.306	Positive charged surface: 324.827	Negative charged surface: 169.479	Volume: 258.25
Hydrophobic surface: 298.334	Hydrophilic surface: 195.972

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs00832801
CHEMDIV-ZINC00102941