MMsINC Database Search


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MMsINC code: MMs02288777

Type: Neutral
Formula: C₁₃H₁₀NS+

SMILES:

s1cc([n+]2c1cccc2)-c1ccccc1

InChI:

InChI=1/C13H10NS/c1-2-6-11(7-3-1)12-10-15-13-8-4-5-9-14(12)13/h1-10H/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4382 kcal/mol

Physical Properties
Molecular Weight: 212.296 g/mol	logS: -4.24349	SlogP: 3.1538	Reactive groups: 0

Topological Properties
Globularity: 0.0285592	Sterimol/B1: 2.54386	Sterimol/B2: 2.69817	Sterimol/B3: 3.31557
Sterimol/B4: 5.77712	Sterimol/L: 12.3311

Surface and Volume Properties
Accessible surface: 410.341	Positive charged surface: 201.037	Negative charged surface: 209.304	Volume: 204.75
Hydrophobic surface: 384.836	Hydrophilic surface: 25.505

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.