MMsINC Database Search


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MMsINC code: MMs01092083

Type: Neutral
Formula: C₁₀H₈N₂O₅S

SMILES:

S(O)(=O)(=O)c1cc([N+](=O)[O-])c(N)c2c1cccc2

InChI:

InChI=1/C10H8N2O5S/c11-10-7-4-2-1-3-6(7)9(18(15,16)17)5-8(10)12(13)14/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)=80.0416 kcal/mol

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

Topological Properties
Globularity: 0.031646	Sterimol/B1: 2.42546	Sterimol/B2: 2.46074	Sterimol/B3: 3.34312
Sterimol/B4: 8.85072	Sterimol/L: 10.6284

Surface and Volume Properties
Accessible surface: 403.172	Positive charged surface: 156.849	Negative charged surface: 236.992	Volume: 202.5
Hydrophobic surface: 174.156	Hydrophilic surface: 229.016

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

MMs01092084
CHEMSTAR-ZINC04062525