MMsINC Database Search


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MMsINC code: MMs02477560

Type: Neutral
Formula: C₈H₉N₅O₄S₃

SMILES:

s1c(nnc1S(=O)(=O)N)NS(=O)(=O)c1cc(N)ccc1

InChI:

InChI=1/C8H9N5O4S3/c9-5-2-1-3-6(4-5)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)=12.9933 kcal/mol

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

Topological Properties
Globularity: 0.102429	Sterimol/B1: 2.674	Sterimol/B2: 2.82202	Sterimol/B3: 4.97543
Sterimol/B4: 6.6809	Sterimol/L: 14.0453

Surface and Volume Properties
Accessible surface: 492.186	Positive charged surface: 215.904	Negative charged surface: 276.282	Volume: 240.25
Hydrophobic surface: 172.438	Hydrophilic surface: 319.748

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

MMs02477561
NCID-ZINC05579308