MMsINC Database Search


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MMsINC code: MMs00066330

Type: Neutral
Formula: C₁₂H₁₂NS+

SMILES:

s1cccc1\C=C\c1cc[n+](cc1)C

InChI:

InChI=1/C12H12NS/c1-13-8-6-11(7-9-13)4-5-12-3-2-10-14-12/h2-10H,1H3/q+1/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8192 kcal/mol

Physical Properties
Molecular Weight: 202.301 g/mol	logS: -2.05031	SlogP: 3.1022	Reactive groups: 0

Topological Properties
Globularity: 0.00444307	Sterimol/B1: 2.18151	Sterimol/B2: 2.51339	Sterimol/B3: 3.24076
Sterimol/B4: 4.33833	Sterimol/L: 14.6529

Surface and Volume Properties
Accessible surface: 431.276	Positive charged surface: 262.527	Negative charged surface: 168.748	Volume: 207.625
Hydrophobic surface: 371.878	Hydrophilic surface: 59.398

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.