MMsINC Database Search


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MMsINC code: MMs02405621

Type: Neutral
Formula: C₁₀H₈N₂O₅S

SMILES:

S(O)(=O)(=O)c1cc2c(cc1)c([N+](=O)[O-])ccc2N

InChI:

InChI=1/C10H8N2O5S/c11-9-3-4-10(12(13)14)7-2-1-6(5-8(7)9)18(15,16)17/h1-5H,11H2,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4987 kcal/mol

Physical Properties
Molecular Weight: 268.249 g/mol	logS: -3.82394	SlogP: 1.0112	Reactive groups: 0

Topological Properties
Globularity: 0.029885	Sterimol/B1: 2.49086	Sterimol/B2: 3.0928	Sterimol/B3: 3.29583
Sterimol/B4: 6.70858	Sterimol/L: 12.0498

Surface and Volume Properties
Accessible surface: 411.994	Positive charged surface: 157.786	Negative charged surface: 244.517	Volume: 202.625
Hydrophobic surface: 163.784	Hydrophilic surface: 248.21

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs02405622
NCID-ZINC04783152