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NCID-ZINC04803986

MMsINC code: MMs02408302

Type: Neutral
Formula: C₁₇H₁₄N₂O₈S₂

SMILES:

S(O)(=O)(=O)c1cc2c(ccc(S(O)(=O)=O)c2)c(N=Nc2ccccc2OC)c1O

InChI:

InChI=1/C17H14N2O8S2/c1-27-14-5-3-2-4-13(14)18-19-16-12-7-6-11(28(21,22)23)8-10(12)9-15(17(16)20)29(24,25)26/h2-9,20H,1H3,(H,21,22,23)(H,24,25,26)/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.832 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 438.437 g/mol	logS: -4.94413	SlogP: 2.3314	Reactive groups: 0

Topological Properties
Globularity: 0.0150595	Sterimol/B1: 2.95256	Sterimol/B2: 3.29519	Sterimol/B3: 5.47613
Sterimol/B4: 7.05264	Sterimol/L: 16.5603

Surface and Volume Properties
Accessible surface: 636.384	Positive charged surface: 309.312	Negative charged surface: 316	Volume: 338.75
Hydrophobic surface: 376.8	Hydrophilic surface: 259.584

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 10	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

MMs02408303
NCID-ZINC04803986