MMsINC Database Search


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MMsINC code: MMs03091516

Type: Neutral
Formula: C₉H₁₂NS+

SMILES:

[S+]1(CCCC1)c1ncccc1

InChI:

InChI=1/C9H12NS/c1-2-6-10-9(5-1)11-7-3-4-8-11/h1-2,5-6H,3-4,7-8H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2625 kcal/mol

Physical Properties
Molecular Weight: 166.268 g/mol	logS: -1.8814	SlogP: 1.8526	Reactive groups: 0

Topological Properties
Globularity: 0.10709	Sterimol/B1: 3.01207	Sterimol/B2: 3.07016	Sterimol/B3: 3.47307
Sterimol/B4: 4.54821	Sterimol/L: 10.9827

Surface and Volume Properties
Accessible surface: 366.866	Positive charged surface: 276.715	Negative charged surface: 90.1509	Volume: 168.625
Hydrophobic surface: 345.126	Hydrophilic surface: 21.74

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.