MMsINC Database Search


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MMsINC code: MMs00134854

Type: Neutral
Formula: C₈H₇N₃O₂S₂

SMILES:

s1cnnc1NS(=O)(=O)c1ccccc1

InChI:

InChI=1/C8H7N3O2S2/c12-15(13,7-4-2-1-3-5-7)11-8-10-9-6-14-8/h1-6H,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.66784 kcal/mol

Physical Properties
Molecular Weight: 241.295 g/mol	logS: -2.98493	SlogP: 1.3389	Reactive groups: 0

Topological Properties
Globularity: 0.146424	Sterimol/B1: 2.85025	Sterimol/B2: 3.16501	Sterimol/B3: 4.30626
Sterimol/B4: 6.12134	Sterimol/L: 11.1815

Surface and Volume Properties
Accessible surface: 398.081	Positive charged surface: 179.11	Negative charged surface: 218.971	Volume: 190.25
Hydrophobic surface: 245.484	Hydrophilic surface: 152.597

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.