MMsINC Database Search


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MMsINC code: MMs02288757

Type: Neutral
Formula: C₉H₁₀NS+

SMILES:

s1c2[n+](cccc2)c(C)c1C

InChI:

InChI=1/C9H10NS/c1-7-8(2)11-9-5-3-4-6-10(7)9/h3-6H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.389 kcal/mol

Physical Properties
Molecular Weight: 164.252 g/mol	logS: -2.47509	SlogP: 2.10364	Reactive groups: 0

Topological Properties
Globularity: 0.0256054	Sterimol/B1: 2.19392	Sterimol/B2: 2.51211	Sterimol/B3: 2.52122
Sterimol/B4: 6.03993	Sterimol/L: 10.7908

Surface and Volume Properties
Accessible surface: 344.689	Positive charged surface: 198.174	Negative charged surface: 146.515	Volume: 163.375
Hydrophobic surface: 322.319	Hydrophilic surface: 22.37

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.