MMsINC Database Search


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MMsINC code: MMs03120385

Type: Neutral
Formula: C₈H₄N₄O₄S

SMILES:

s1c(-c2ncncc2)c([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C8H4N4O4S/c13-11(14)6-3-7(12(15)16)17-8(6)5-1-2-9-4-10-5/h1-4H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6512 kcal/mol

Physical Properties
Molecular Weight: 252.21 g/mol	logS: -4.19719	SlogP: 2.0215	Reactive groups: 0

Topological Properties
Globularity: 0.0554083	Sterimol/B1: 2.097	Sterimol/B2: 2.79361	Sterimol/B3: 3.56499
Sterimol/B4: 6.16737	Sterimol/L: 12.6429

Surface and Volume Properties
Accessible surface: 392.675	Positive charged surface: 157.094	Negative charged surface: 235.581	Volume: 187.125
Hydrophobic surface: 185.182	Hydrophilic surface: 207.493

Pharmacophoric Properties
Hydrogen bond donors: 0	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.