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NCID-ZINC03953856

MMsINC code: MMs02382079

Type: Ionized
Formula: C₁₆H₁₁N₃O₆S₂-2

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)/p-2/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0023 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 405.411 g/mol	logS: -5.11962	SlogP: 2.6456	Reactive groups: 0

Topological Properties
Globularity: 0.0299709	Sterimol/B1: 2.097	Sterimol/B2: 4.43774	Sterimol/B3: 4.66126
Sterimol/B4: 6.2234	Sterimol/L: 16.9724

Surface and Volume Properties
Accessible surface: 559.833	Positive charged surface: 216.78	Negative charged surface: 332.844	Volume: 314.625
Hydrophobic surface: 317.985	Hydrophilic surface: 241.848

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 6	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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Parent related molecule:

MMs02382078
NCID-ZINC03953856