MMsINC Database Search


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MMsINC code: MMs00044833

Type: Neutral
Formula: C₁₂H₁₂NS+

SMILES:

S(c1ccccc1)c1cc[n+](cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.141 kcal/mol

Physical Properties
Molecular Weight: 202.301 g/mol	logS: -2.84162	SlogP: 3.0215	Reactive groups: 0

Topological Properties
Globularity: 0.101242	Sterimol/B1: 2.39269	Sterimol/B2: 3.59378	Sterimol/B3: 3.69365
Sterimol/B4: 5.55921	Sterimol/L: 12.8422

Surface and Volume Properties
Accessible surface: 419.73	Positive charged surface: 281.356	Negative charged surface: 138.374	Volume: 207
Hydrophobic surface: 324.607	Hydrophilic surface: 95.123

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.