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MMsINC code: MMs00119786

Type: Neutral
Formula: C₁₁H₁₀N₃S₂+

SMILES:

s1ccnc1SCc1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C11H9N3S2/c1-2-4-9-8(3-1)13-10(14-9)7-16-11-12-5-6-15-11/h1-6H,7H2,(H,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.6755 kcal/mol

Physical Properties
Molecular Weight: 248.354 g/mol	logS: -3.87268	SlogP: 2.9972	Reactive groups: 0

Topological Properties
Globularity: 0.0311859	Sterimol/B1: 3.27521	Sterimol/B2: 3.30907	Sterimol/B3: 3.86025
Sterimol/B4: 4.71697	Sterimol/L: 15.8299

Surface and Volume Properties
Accessible surface: 459.224	Positive charged surface: 261.519	Negative charged surface: 197.706	Volume: 222.375
Hydrophobic surface: 331.395	Hydrophilic surface: 127.829

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

MMs00119787
ASINEX-ZINC00332352