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MMsINC code: MMs03547236

Type: Neutral
Formula: C₂₀H₁₄N₂O₄S

SMILES:

S(O)(=O)(=O)c1cc2c(cc1N=Nc1c3c(ccc1O)cccc3)cccc2

InChI:

InChI=1/C20H14N2O4S/c23-18-10-9-13-5-3-4-8-16(13)20(18)22-21-17-11-14-6-1-2-7-15(14)12-19(17)27(24,25)26/h1-12,23H,(H,24,25,26)/b22-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2659 kcal/mol

Physical Properties
Molecular Weight: 378.408 g/mol	logS: -6.72156	SlogP: 4.795	Reactive groups: 0

Topological Properties
Globularity: 0.00648006	Sterimol/B1: 2.42201	Sterimol/B2: 3.15175	Sterimol/B3: 3.37463
Sterimol/B4: 8.55662	Sterimol/L: 16.3638

Surface and Volume Properties
Accessible surface: 589.408	Positive charged surface: 273.57	Negative charged surface: 293.696	Volume: 327.125
Hydrophobic surface: 468.051	Hydrophilic surface: 121.357

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03547237
PUBCHEM-ZINC06118203