MMsINC Database Search


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MMsINC code: MMs03528707

Type: Neutral
Formula: C₁₆H₁₇N₂S+

SMILES:

S(CCC)c1ccc2[n+](cc([nH]2)-c2ccccc2)c1

InChI:

InChI=1/C16H16N2S/c1-2-10-19-14-8-9-16-17-15(12-18(16)11-14)13-6-4-3-5-7-13/h3-9,11-12H,2,10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.358 kcal/mol

Physical Properties
Molecular Weight: 269.392 g/mol	logS: -5.52846	SlogP: 3.9225	Reactive groups: 0

Topological Properties
Globularity: 0.00584803	Sterimol/B1: 2.37543	Sterimol/B2: 2.37669	Sterimol/B3: 3.73547
Sterimol/B4: 4.12964	Sterimol/L: 18.9878

Surface and Volume Properties
Accessible surface: 529.057	Positive charged surface: 342.669	Negative charged surface: 186.387	Volume: 272.125
Hydrophobic surface: 401.309	Hydrophilic surface: 127.748

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.