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MMsINC code: MMs02384446

Type: Neutral
Formula: C₁₆H₁₃N₃O₆S₂

SMILES:

S(O)(=O)(=O)c1cc2c(ccc(S(O)(=O)=O)c2)c(N=Nc2ccccc2)c1N

InChI:

InChI=1/C16H13N3O6S2/c17-15-14(27(23,24)25)9-10-8-12(26(20,21)22)6-7-13(10)16(15)19-18-11-4-2-1-3-5-11/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)=103.769 kcal/mol

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

Topological Properties
Globularity: 0.0165905	Sterimol/B1: 2.68765	Sterimol/B2: 3.35296	Sterimol/B3: 6.44029
Sterimol/B4: 6.8877	Sterimol/L: 15.0567

Surface and Volume Properties
Accessible surface: 589.76	Positive charged surface: 245.928	Negative charged surface: 332.719	Volume: 315
Hydrophobic surface: 321.009	Hydrophilic surface: 268.751

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

MMs02384447
NCID-ZINC04367117