MMsINC Database Search


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MMsINC code: MMs03250941

Type: Neutral
Formula: C₁₃H₁₅NS+2

SMILES:

[S+](C[n+]1ccccc1)(C)c1ccccc1

InChI:

InChI=1/C13H15NS/c1-15(13-8-4-2-5-9-13)12-14-10-6-3-7-11-14/h2-11H,12H2,1H3/q+2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1618 kcal/mol

Physical Properties
Molecular Weight: 217.336 g/mol	logS: -2.38722	SlogP: 2.5052	Reactive groups: 0

Topological Properties
Globularity: 0.109684	Sterimol/B1: 2.07623	Sterimol/B2: 2.49722	Sterimol/B3: 5.01142
Sterimol/B4: 5.52967	Sterimol/L: 14.4291

Surface and Volume Properties
Accessible surface: 443.34	Positive charged surface: 285.258	Negative charged surface: 158.082	Volume: 227.25
Hydrophobic surface: 381.838	Hydrophilic surface: 61.502

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.