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MMsINC code: MMs03235540

Type: Neutral
Formula: C₁₉H₁₆N₄O₅S

SMILES:

S(=O)(=O)(Nc1ncccc1C)c1ccc(N=Nc2cc(C(O)=O)c(O)cc2)cc1

InChI:

InChI=1/C19H16N4O5S/c1-12-3-2-10-20-18(12)23-29(27,28)15-7-4-13(5-8-15)21-22-14-6-9-17(24)16(11-14)19(25)26/h2-11,24H,1H3,(H,20,23)(H,25,26)/b22-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7164 kcal/mol

Physical Properties
Molecular Weight: 412.426 g/mol	logS: -3.76056	SlogP: 4.01002	Reactive groups: 0

Topological Properties
Globularity: 0.0578596	Sterimol/B1: 2.49191	Sterimol/B2: 5.1389	Sterimol/B3: 5.4176
Sterimol/B4: 6.23286	Sterimol/L: 18.5071

Surface and Volume Properties
Accessible surface: 657.225	Positive charged surface: 360.286	Negative charged surface: 296.939	Volume: 352.75
Hydrophobic surface: 441.051	Hydrophilic surface: 216.174

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 8	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs03235541
PUBCHEM-ZINC05299071