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MMsINC code: MMs03547237

Type: Ionized
Formula: C₂₀H₁₃N₂O₄S-

SMILES:

S(=O)(=O)([O-])c1cc2c(cc1N=Nc1c3c(ccc1O)cccc3)cccc2

InChI:

InChI=1/C20H14N2O4S/c23-18-10-9-13-5-3-4-8-16(13)20(18)22-21-17-11-14-6-1-2-7-15(14)12-19(17)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)=62.7776 kcal/mol

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

Topological Properties
Globularity: 0.0190575	Sterimol/B1: 2.69436	Sterimol/B2: 3.17757	Sterimol/B3: 3.54113
Sterimol/B4: 8.57943	Sterimol/L: 16.3791

Surface and Volume Properties
Accessible surface: 565.757	Positive charged surface: 230.209	Negative charged surface: 316.125	Volume: 323.5
Hydrophobic surface: 457.175	Hydrophilic surface: 108.582

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:

MMs03547236
PUBCHEM-ZINC06118203