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MMsINC code: MMs02392710

Type: Ionized
Formula: C₂₀H₁₃N₂O₄S-

SMILES:

S(=O)(=O)([O-])c1c2c(ccc1N=Nc1c3c(ccc1O)cccc3)cccc2

InChI:

InChI=1/C20H14N2O4S/c23-18-12-10-13-5-1-3-7-15(13)19(18)22-21-17-11-9-14-6-2-4-8-16(14)20(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)=68.191 kcal/mol

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

Topological Properties
Globularity: 0.0160611	Sterimol/B1: 2.88265	Sterimol/B2: 3.01474	Sterimol/B3: 3.17234
Sterimol/B4: 7.18343	Sterimol/L: 16.6161

Surface and Volume Properties
Accessible surface: 557.267	Positive charged surface: 237.094	Negative charged surface: 300.618	Volume: 325.25
Hydrophobic surface: 457.86	Hydrophilic surface: 99.407

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:

MMs02392709
NCID-ZINC04683072