MMsINC Database Search


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MMsINC code: MMs02512007

Type: Neutral
Formula: C₈H₇N₅O₄S₃

SMILES:

s1c(nnc1S(=O)(=O)N)NSc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C8H7N5O4S3/c9-20(16,17)8-11-10-7(18-8)12-19-6-3-1-5(2-4-6)13(14)15/h1-4H,(H,10,12)(H2,9,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1235 kcal/mol

Physical Properties
Molecular Weight: 333.373 g/mol	logS: -5.48422	SlogP: 1.2129	Reactive groups: 0

Topological Properties
Globularity: 0.00806536	Sterimol/B1: 2.235	Sterimol/B2: 2.78317	Sterimol/B3: 3.60897
Sterimol/B4: 5.29584	Sterimol/L: 17.88

Surface and Volume Properties
Accessible surface: 500.821	Positive charged surface: 158.477	Negative charged surface: 342.345	Volume: 238.375
Hydrophobic surface: 217.843	Hydrophilic surface: 282.978

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02512008
NCID-ZINC05925104