MMsINC Database Search


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MMsINC code: MMs00018915

Type: Neutral
Formula: C₁₃H₁₀N₂O₆S

SMILES:

S(O)(=O)(=O)c1ccc(N=Nc2cc(C(O)=O)c(O)cc2)cc1

InChI:

InChI=1/C13H10N2O6S/c16-12-6-3-9(7-11(12)13(17)18)15-14-8-1-4-10(5-2-8)22(19,20)21/h1-7,16H,(H,17,18)(H,19,20,21)/b15-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.651 kcal/mol

Physical Properties
Molecular Weight: 322.297 g/mol	logS: -2.9352	SlogP: 2.1868	Reactive groups: 0

Topological Properties
Globularity: 0.0996728	Sterimol/B1: 2.59713	Sterimol/B2: 4.13021	Sterimol/B3: 4.27192
Sterimol/B4: 5.16609	Sterimol/L: 14.3595

Surface and Volume Properties
Accessible surface: 492.335	Positive charged surface: 225.9	Negative charged surface: 266.434	Volume: 250.875
Hydrophobic surface: 237.95	Hydrophilic surface: 254.385

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 8	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

MMs00018916
ACROSORGANICS-ZINC06661351