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MMsINC code: MMs03218442

Type: Neutral
Formula: C₂₀H₁₅N₃O₃S

SMILES:

S(O)(=O)(=O)c1cc2c(cc1)c(N=Nc1c3c(ccc1)cccc3)ccc2N

InChI:

InChI=1/C20H15N3O3S/c21-18-10-11-20(16-9-8-14(12-17(16)18)27(24,25)26)23-22-19-7-3-5-13-4-1-2-6-15(13)19/h1-12H,21H2,(H,24,25,26)/b23-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.101 kcal/mol

Physical Properties
Molecular Weight: 377.424 g/mol	logS: -6.80439	SlogP: 4.6716	Reactive groups: 0

Topological Properties
Globularity: 0.00554542	Sterimol/B1: 2.66494	Sterimol/B2: 2.93957	Sterimol/B3: 4.46392
Sterimol/B4: 6.30499	Sterimol/L: 18.0078

Surface and Volume Properties
Accessible surface: 609.838	Positive charged surface: 273.456	Negative charged surface: 314.24	Volume: 334
Hydrophobic surface: 437.903	Hydrophilic surface: 171.935

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs03218443
PUBCHEM-ZINC05162902