MMsINC Database Search


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MMsINC code: MMs02400639

Type: Neutral
Formula: C₁₆H₁₀N₄O₉S

SMILES:

S(O)(=O)(=O)c1cc2c(cc1)c(N=Nc1cc([N+](=O)[O-])cc([N+](=O)[O-
])c1O)c(O)cc2

InChI:

InChI=1/C16H10N4O9S/c21-14-4-1-8-5-10(30(27,28)29)2-3-11(8)15(14)18-17-12-6-9(19(23)24)7-13(16(12)22)20(25)26/h1-7,21-22H,(H,27,28,29)/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.918 kcal/mol

Physical Properties
Molecular Weight: 434.341 g/mol	logS: -6.06219	SlogP: 3.1638	Reactive groups: 0

Topological Properties
Globularity: 0.00800582	Sterimol/B1: 2.7053	Sterimol/B2: 2.91973	Sterimol/B3: 3.14628
Sterimol/B4: 8.54384	Sterimol/L: 18.0997

Surface and Volume Properties
Accessible surface: 610.333	Positive charged surface: 220.731	Negative charged surface: 378.531	Volume: 321.625
Hydrophobic surface: 267.039	Hydrophilic surface: 343.294

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02400640
NCID-ZINC04758328