MMsINC Database Search


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MMsINC code: MMs02661521

Type: Neutral
Formula: C₈H₆N₄O₂S₂

SMILES:

s1c(nnc1Sc1ccccc1[N+](=O)[O-])N

InChI:

InChI=1/C8H6N4O2S2/c9-7-10-11-8(16-7)15-6-4-2-1-3-5(6)12(13)14/h1-4H,(H2,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4922 kcal/mol

Physical Properties
Molecular Weight: 254.294 g/mol	logS: -5.2812	SlogP: 2.1797	Reactive groups: 0

Topological Properties
Globularity: 0.11491	Sterimol/B1: 2.18592	Sterimol/B2: 3.64688	Sterimol/B3: 5.08969
Sterimol/B4: 5.31056	Sterimol/L: 12.5346

Surface and Volume Properties
Accessible surface: 410.873	Positive charged surface: 165.424	Negative charged surface: 245.449	Volume: 198.5
Hydrophobic surface: 226.635	Hydrophilic surface: 184.238

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.