MMsINC Database Search


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MMsINC code: MMs02493629

Type: Neutral
Formula: C₂₁H₁₄N₂O₆S

SMILES:

S(O)(=O)(=O)c1ccc(N=Nc2c3OC(=CC(=O)c3c(O)cc2)c2ccccc2)cc1

InChI:

InChI=1/C21H14N2O6S/c24-17-11-10-16(23-22-14-6-8-15(9-7-14)30(26,27)28)21-20(17)18(25)12-19(29-21)13-4-2-1-3-5-13/h1-12,24H,(H,26,27,28)/b23-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.057 kcal/mol

Physical Properties
Molecular Weight: 422.417 g/mol	logS: -6.12941	SlogP: 4.1048	Reactive groups: 1

Topological Properties
Globularity: 0.00690638	Sterimol/B1: 2.53936	Sterimol/B2: 2.56444	Sterimol/B3: 3.05465
Sterimol/B4: 11.5513	Sterimol/L: 16.517

Surface and Volume Properties
Accessible surface: 649.911	Positive charged surface: 301.638	Negative charged surface: 348.273	Volume: 354.5
Hydrophobic surface: 447.469	Hydrophilic surface: 202.442

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02493630
NCID-ZINC05742738