MMsINC Database Search


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MMsINC code: MMs02387070

Type: Neutral
Formula: C₁₆H₁₃N₃O₆S₂

SMILES:

S(=O)(=O)(N)c1ccc(N=Nc2cc(S(O)(=O)=O)c3c(cccc3)c2O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7833 kcal/mol

Physical Properties
Molecular Weight: 407.427 g/mol	logS: -5.07029	SlogP: 2.2892	Reactive groups: 0

Topological Properties
Globularity: 0.0166634	Sterimol/B1: 3.08149	Sterimol/B2: 3.41417	Sterimol/B3: 4.01174
Sterimol/B4: 6.77188	Sterimol/L: 18.308

Surface and Volume Properties
Accessible surface: 609.931	Positive charged surface: 271.131	Negative charged surface: 327.729	Volume: 316.75
Hydrophobic surface: 326.335	Hydrophilic surface: 283.596

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs02387071
NCID-ZINC04428829