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MMsINC code: MMs03547241

Type: Ionized
Formula: C₂₀H₁₃N₂O₄S-

SMILES:

S(=O)(=O)([O-])c1c2c(cc(N=Nc3c4c(ccc3O)cccc4)cc2)ccc1

InChI:

InChI=1/C20H14N2O4S/c23-18-11-8-13-4-1-2-6-17(13)20(18)22-21-15-9-10-16-14(12-15)5-3-7-19(16)27(24,25)26/h1-12,23H,(H,24,25,26)/p-1/b22-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0095 kcal/mol

Physical Properties
Molecular Weight: 377.4 g/mol	logS: -6.79308	SlogP: 5.0181	Reactive groups: 0

Topological Properties
Globularity: 0.0113799	Sterimol/B1: 2.4561	Sterimol/B2: 2.80119	Sterimol/B3: 3.58686
Sterimol/B4: 7.29654	Sterimol/L: 17.1523

Surface and Volume Properties
Accessible surface: 582.314	Positive charged surface: 226.624	Negative charged surface: 336.134	Volume: 327.375
Hydrophobic surface: 447.73	Hydrophilic surface: 134.584

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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs03547240
PUBCHEM-ZINC06118206