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MMsINC code: MMs02899069

Type: Neutral
Formula: C₁₄H₁₁N₃O₄S

SMILES:

S(O)(=O)(=O)c1cc(Nc2ncnc3c2cccc3)c(O)cc1

InChI:

InChI=1/C14H11N3O4S/c18-13-6-5-9(22(19,20)21)7-12(13)17-14-10-3-1-2-4-11(10)15-8-16-14/h1-8,18H,(H,15,16,17)(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5294 kcal/mol

Physical Properties
Molecular Weight: 317.325 g/mol	logS: -3.75412	SlogP: 1.76	Reactive groups: 0

Topological Properties
Globularity: 0.0238992	Sterimol/B1: 2.91953	Sterimol/B2: 3.11992	Sterimol/B3: 4.17423
Sterimol/B4: 5.76847	Sterimol/L: 14.8434

Surface and Volume Properties
Accessible surface: 500.347	Positive charged surface: 259.528	Negative charged surface: 235.284	Volume: 260.625
Hydrophobic surface: 273.984	Hydrophilic surface: 226.363

Pharmacophoric Properties
Hydrogen bond donors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02899070
PUBCHEM-ZINC02548144