MMsINC Database Search


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MMsINC code: MMs03405926

Type: Neutral
Formula: C₁₁H₁₄NS+

SMILES:

s1c2c([n+](c1)CCCC)cccc2

InChI:

InChI=1/C11H14NS/c1-2-3-8-12-9-13-11-7-5-4-6-10(11)12/h4-7,9H,2-3,8H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.764 kcal/mol

Physical Properties
Molecular Weight: 192.306 g/mol	logS: -2.98381	SlogP: 3.2553	Reactive groups: 0

Topological Properties
Globularity: 0.0802064	Sterimol/B1: 2.2505	Sterimol/B2: 3.44361	Sterimol/B3: 3.927
Sterimol/B4: 5.67547	Sterimol/L: 12.5259

Surface and Volume Properties
Accessible surface: 408.701	Positive charged surface: 261.164	Negative charged surface: 147.537	Volume: 199.25
Hydrophobic surface: 356.258	Hydrophilic surface: 52.443

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.