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MMsINC code: MMs02408445

Type: Ionized
Formula: C₁₈H₁₅N₂O₄S-

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)/p-1/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6299 kcal/mol

Physical Properties
Molecular Weight: 355.394 g/mol	logS: -5.54959	SlogP: 4.48174	Reactive groups: 0

Topological Properties
Globularity: 0.0153877	Sterimol/B1: 2.83408	Sterimol/B2: 3.13668	Sterimol/B3: 3.46655
Sterimol/B4: 7.66352	Sterimol/L: 16.6393

Surface and Volume Properties
Accessible surface: 569.904	Positive charged surface: 247.088	Negative charged surface: 313.211	Volume: 315
Hydrophobic surface: 434.08	Hydrophilic surface: 135.824

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs02408444
NCID-ZINC04804154