MMsINC Database Search


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MMsINC code: MMs00139598

Type: Tautomer
Formula: C₁₆H₁₇N₂S+

SMILES:

S(Cc1cc(ccc1)C)Cc1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C16H16N2S/c1-12-5-4-6-13(9-12)10-19-11-16-17-14-7-2-3-8-15(14)18-16/h2-9H,10-11H2,1H3,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1451 kcal/mol

Physical Properties
Molecular Weight: 269.392 g/mol	logS: -4.81927	SlogP: 4.25662	Reactive groups: 0

Topological Properties
Globularity: 0.0586364	Sterimol/B1: 2.34726	Sterimol/B2: 2.68858	Sterimol/B3: 4.33325
Sterimol/B4: 6.11545	Sterimol/L: 16.6285

Surface and Volume Properties
Accessible surface: 542.496	Positive charged surface: 345.669	Negative charged surface: 196.827	Volume: 273
Hydrophobic surface: 429.723	Hydrophilic surface: 112.773

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

search links for this molecule:

Parent related molecule:

MMs00139597
ASINEX-ZINC00559877