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MMsINC code: MMs02382078

Type: Neutral
Formula: C₁₆H₁₃N₃O₆S₂

SMILES:

S(O)(=O)(=O)c1c2c(cc(S(O)(=O)=O)c1N=Nc1ccc(N)cc1)cccc2

InChI:

InChI=1/C16H13N3O6S2/c17-11-5-7-12(8-6-11)18-19-15-14(26(20,21)22)9-10-3-1-2-4-13(10)16(15)27(23,24)25/h1-9H,17H2,(H,20,21,22)(H,23,24,25)/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5903 kcal/mol

Physical Properties
Molecular Weight: 407.427 g/mol	logS: -4.97658	SlogP: 2.1994	Reactive groups: 0

Topological Properties
Globularity: 0.0374831	Sterimol/B1: 2.96516	Sterimol/B2: 3.65945	Sterimol/B3: 5.16891
Sterimol/B4: 6.07517	Sterimol/L: 17.0412

Surface and Volume Properties
Accessible surface: 568.157	Positive charged surface: 269.441	Negative charged surface: 289.309	Volume: 316.25
Hydrophobic surface: 315.622	Hydrophilic surface: 252.535

Pharmacophoric Properties
Hydrogen bond donors: 7	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

MMs02382079
NCID-ZINC03953856