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MMsINC code: MMs02178095

Type: Neutral
Formula: C₁₀H₈N₂O₅S

SMILES:

S(O)(=O)(=O)c1cc([N+](=O)[O-])cc2c1cc(N)cc2

InChI:

InChI=1/C10H8N2O5S/c11-7-2-1-6-3-8(12(13)14)5-10(9(6)4-7)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)=60.7639 kcal/mol

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

Topological Properties
Globularity: 0.0206921	Sterimol/B1: 2.42819	Sterimol/B2: 2.64563	Sterimol/B3: 3.36918
Sterimol/B4: 7.57878	Sterimol/L: 12.4078

Surface and Volume Properties
Accessible surface: 421.638	Positive charged surface: 165.623	Negative charged surface: 244.944	Volume: 202.25
Hydrophobic surface: 164.848	Hydrophilic surface: 256.79

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

MMs02178096
MDPI-ZINC03844819