MMsINC Database Search


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MMsINC code: MMs01820093

Type: Neutral
Formula: C₁₁H₁₀N₂O₆S

SMILES:

S(O)(=O)(=O)c1cc(C)c(-n2nc(cc2O)C(O)=O)cc1

InChI:

InChI=1/C11H10N2O6S/c1-6-4-7(20(17,18)19)2-3-9(6)13-10(14)5-8(12-13)11(15)16/h2-5,14H,1H3,(H,15,16)(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6846 kcal/mol

Physical Properties
Molecular Weight: 298.275 g/mol	logS: -1.82096	SlogP: 0.26552	Reactive groups: 0

Topological Properties
Globularity: 0.0645387	Sterimol/B1: 2.11766	Sterimol/B2: 2.38561	Sterimol/B3: 4.13027
Sterimol/B4: 6.45384	Sterimol/L: 14.9905

Surface and Volume Properties
Accessible surface: 478.897	Positive charged surface: 224.353	Negative charged surface: 254.544	Volume: 232.625
Hydrophobic surface: 198.429	Hydrophilic surface: 280.468

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	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

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Ions/Tautomers related molecules

MMs01820094
IBS-ZINC02270913