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MMsINC code: MMs03547240

Type: Neutral
Formula: C₂₀H₁₄N₂O₄S

SMILES:

S(O)(=O)(=O)c1c2c(cc(N=Nc3c4c(ccc3O)cccc4)cc2)ccc1

InChI:

InChI=1/C20H14N2O4S/c23-18-11-8-13-4-1-2-6-17(13)20(18)22-21-15-9-10-16-14(12-15)5-3-7-19(16)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)=104.531 kcal/mol

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

Topological Properties
Globularity: 0.00501624	Sterimol/B1: 2.50538	Sterimol/B2: 2.95807	Sterimol/B3: 3.27929
Sterimol/B4: 7.11565	Sterimol/L: 17.0683

Surface and Volume Properties
Accessible surface: 599.118	Positive charged surface: 271.632	Negative charged surface: 305.344	Volume: 327.625
Hydrophobic surface: 452.442	Hydrophilic surface: 146.676

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

MMs03547241
PUBCHEM-ZINC06118206