MMsINC Database Search


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MMsINC code: MMs02652784

Type: Neutral
Formula: C₉H₉N₃O₂S₂

SMILES:

s1c(nnc1NS(=O)(=O)c1ccccc1)C

InChI:

InChI=1/C9H9N3O2S2/c1-7-10-11-9(15-7)12-16(13,14)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.1995 kcal/mol

Physical Properties
Molecular Weight: 255.322 g/mol	logS: -2.97722	SlogP: 1.64732	Reactive groups: 0

Topological Properties
Globularity: 0.105034	Sterimol/B1: 2.86841	Sterimol/B2: 3.27765	Sterimol/B3: 4.2856
Sterimol/B4: 5.85041	Sterimol/L: 12.5837

Surface and Volume Properties
Accessible surface: 429.351	Positive charged surface: 195.072	Negative charged surface: 234.279	Volume: 208.875
Hydrophobic surface: 310.88	Hydrophilic surface: 118.471

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.