MMsINC Database Search


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MMsINC code: MMs00494441

Type: Neutral
Formula: C₁₁H₁₀NS+

SMILES:

S1CC[n+]2c3c(cccc13)ccc2

InChI:

InChI=1/C11H10NS/c1-3-9-4-2-6-12-7-8-13-10(5-1)11(9)12/h1-6H,7-8H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8973 kcal/mol

Physical Properties
Molecular Weight: 188.274 g/mol	logS: -3.01328	SlogP: 2.4994	Reactive groups: 0

Topological Properties
Globularity: 0.0470117	Sterimol/B1: 2.87833	Sterimol/B2: 3.00688	Sterimol/B3: 3.39392
Sterimol/B4: 6.54091	Sterimol/L: 10.032

Surface and Volume Properties
Accessible surface: 366.347	Positive charged surface: 229.961	Negative charged surface: 130.85	Volume: 180.625
Hydrophobic surface: 296.992	Hydrophilic surface: 69.355

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.