MMsINC Database Search


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MMsINC code: MMs00018931

Type: Ionized
Formula: C₁₆H₁₁N₂O₅S-

SMILES:

S(=O)(=O)([O-])c1cc(N=Nc2c3c(ccc2O)cccc3)c(O)cc1

InChI:

InChI=1/C16H12N2O5S/c19-14-8-6-11(24(21,22)23)9-13(14)17-18-16-12-4-2-1-3-10(12)5-7-15(16)20/h1-9,19-20H,(H,21,22,23)/p-1/b18-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5374 kcal/mol

Physical Properties
Molecular Weight: 343.339 g/mol	logS: -4.55325	SlogP: 3.5705	Reactive groups: 0

Topological Properties
Globularity: 0.29365	Sterimol/B1: 3.85318	Sterimol/B2: 4.45048	Sterimol/B3: 4.48772
Sterimol/B4: 6.34538	Sterimol/L: 12.012

Surface and Volume Properties
Accessible surface: 503.586	Positive charged surface: 203.604	Negative charged surface: 294.824	Volume: 284.625
Hydrophobic surface: 335.924	Hydrophilic surface: 167.662

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs00018930
ACROSORGANICS-ZINC06661380