MMsINC Database Search


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MMsINC code: MMs02161912

Type: Neutral
Formula: C₁₆H₁₈N₂S₂

SMILES:

S(C\C=C\CSc1ccccc1N)c1ccccc1N

InChI:

InChI=1/C16H18N2S2/c17-13-7-1-3-9-15(13)19-11-5-6-12-20-16-10-4-2-8-14(16)18/h1-10H,11-12,17-18H2/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1732 kcal/mol

Physical Properties
Molecular Weight: 302.466 g/mol	logS: -5.1696	SlogP: 4.2916	Reactive groups: 0

Topological Properties
Globularity: 0.0294375	Sterimol/B1: 2.58285	Sterimol/B2: 3.41388	Sterimol/B3: 3.62005
Sterimol/B4: 4.48155	Sterimol/L: 19.051

Surface and Volume Properties
Accessible surface: 573.952	Positive charged surface: 337.014	Negative charged surface: 236.938	Volume: 296.75
Hydrophobic surface: 386.256	Hydrophilic surface: 187.696

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