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MMsINC code: MMs02408444

Type: Neutral
Formula: C₁₈H₁₆N₂O₄S

SMILES:

S(O)(=O)(=O)c1cc2c(cc1)c(N=Nc1ccc(cc1C)C)c(O)cc2

InChI:

InChI=1/C18H16N2O4S/c1-11-3-7-16(12(2)9-11)19-20-18-15-6-5-14(25(22,23)24)10-13(15)4-8-17(18)21/h3-10,21H,1-2H3,(H,22,23,24)/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1778 kcal/mol

Physical Properties
Molecular Weight: 356.402 g/mol	logS: -5.47807	SlogP: 4.25864	Reactive groups: 0

Topological Properties
Globularity: 0.0111676	Sterimol/B1: 2.62171	Sterimol/B2: 2.62873	Sterimol/B3: 2.98958
Sterimol/B4: 7.81313	Sterimol/L: 17.4139

Surface and Volume Properties
Accessible surface: 581.797	Positive charged surface: 288.053	Negative charged surface: 282.843	Volume: 314.25
Hydrophobic surface: 432.649	Hydrophilic surface: 149.148

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02408445
NCID-ZINC04804154