MMsINC Database Search


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MMsINC code: MMs02216879

Type: Neutral
Formula: C₇H₆N₂S₂

SMILES:

s1c2c(nc1SN)cccc2

InChI:

InChI=1/C7H6N2S2/c8-11-7-9-5-3-1-2-4-6(5)10-7/h1-4H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9412 kcal/mol

Physical Properties
Molecular Weight: 182.271 g/mol	logS: -3.77905	SlogP: 2.2621	Reactive groups: 0

Topological Properties
Globularity: 0.0354638	Sterimol/B1: 2.48263	Sterimol/B2: 2.99488	Sterimol/B3: 3.34286
Sterimol/B4: 4.90257	Sterimol/L: 11.8351

Surface and Volume Properties
Accessible surface: 357.011	Positive charged surface: 158.623	Negative charged surface: 198.387	Volume: 157.25
Hydrophobic surface: 262.305	Hydrophilic surface: 94.706

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.