MMsINC Database Search


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MMsINC code: MMs02288766

Type: Neutral
Formula: C₁₁H₈NS+

SMILES:

s1c2[n+](ccc3c2cccc3)cc1

InChI:

InChI=1/C11H8NS/c1-2-4-10-9(3-1)5-6-12-7-8-13-11(10)12/h1-8H/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8021 kcal/mol

Physical Properties
Molecular Weight: 186.258 g/mol	logS: -3.72619	SlogP: 2.64	Reactive groups: 0

Topological Properties
Globularity: 1.08445e-07	Sterimol/B1: 2.18349	Sterimol/B2: 2.18651	Sterimol/B3: 4.30755
Sterimol/B4: 4.45322	Sterimol/L: 11.6125

Surface and Volume Properties
Accessible surface: 362.523	Positive charged surface: 194.829	Negative charged surface: 156.623	Volume: 176.625
Hydrophobic surface: 336.044	Hydrophilic surface: 26.479

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