MMsINC Database Search


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MMsINC code: MMs02477558

Type: Neutral
Formula: C₈H₉N₅O₄S₃

SMILES:

s1c(nnc1S(=O)(=O)N)NS(=O)(=O)c1ccc(N)cc1

InChI:

InChI=1/C8H9N5O4S3/c9-5-1-3-6(4-2-5)20(16,17)13-7-11-12-8(18-7)19(10,14)15/h1-4H,9H2,(H,11,13)(H2,10,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.4661 kcal/mol

Physical Properties
Molecular Weight: 335.389 g/mol	logS: -3.53416	SlogP: -0.4315	Reactive groups: 0

Topological Properties
Globularity: 0.0856579	Sterimol/B1: 2.86709	Sterimol/B2: 4.45837	Sterimol/B3: 4.64356
Sterimol/B4: 5.65058	Sterimol/L: 13.3192

Surface and Volume Properties
Accessible surface: 493.658	Positive charged surface: 218.062	Negative charged surface: 275.596	Volume: 239.375
Hydrophobic surface: 171.169	Hydrophilic surface: 322.489

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs02477559
NCID-ZINC05579307