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MMsINC code: MMs03522736

Type: Neutral
Formula: C₁₇H₁₅N₃O₄S

SMILES:

S(=O)(=O)(N)c1cc(O)c(N=Nc2ccc3c(cccc3)c2O)cc1C

InChI:

InChI=1/C17H15N3O4S/c1-10-8-14(15(21)9-16(10)25(18,23)24)20-19-13-7-6-11-4-2-3-5-12(11)17(13)22/h2-9,21-22H,1H3,(H2,18,23,24)/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6538 kcal/mol

Physical Properties
Molecular Weight: 357.39 g/mol	logS: -4.81874	SlogP: 3.62222	Reactive groups: 0

Topological Properties
Globularity: 0.0136854	Sterimol/B1: 2.15689	Sterimol/B2: 2.87117	Sterimol/B3: 3.36104
Sterimol/B4: 7.04501	Sterimol/L: 18.1714

Surface and Volume Properties
Accessible surface: 577.139	Positive charged surface: 304.986	Negative charged surface: 261.533	Volume: 305.75
Hydrophobic surface: 373.623	Hydrophilic surface: 203.516

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03522737
PUBCHEM-ZINC06069843