MMsINC Database Search


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MMsINC code: MMs00855346

Type: Tautomer
Formula: C₁₆H₁₇N₂S+

SMILES:

S(C(C)c1ccccc1)Cc1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C16H16N2S/c1-12(13-7-3-2-4-8-13)19-11-16-17-14-9-5-6-10-15(14)18-16/h2-10,12H,11H2,1H3,(H,17,18)/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7661 kcal/mol

Physical Properties
Molecular Weight: 269.392 g/mol	logS: -4.67256	SlogP: 4.3383	Reactive groups: 0

Topological Properties
Globularity: 0.096054	Sterimol/B1: 2.01076	Sterimol/B2: 2.59448	Sterimol/B3: 5.10326
Sterimol/B4: 6.43423	Sterimol/L: 16.2228

Surface and Volume Properties
Accessible surface: 532.922	Positive charged surface: 325.042	Negative charged surface: 207.88	Volume: 277.625
Hydrophobic surface: 417.057	Hydrophilic surface: 115.865

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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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Parent related molecule:

MMs00855345
CHEMDIV-ZINC00559870