MMsINC Database Search


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MMsINC code: MMs02286189

Type: Neutral
Formula: C₁₄H₁₆N₂S

SMILES:

S=C(NCCc1c2c([nH]c1)cccc2)CC=C

InChI:

InChI=1/C14H16N2S/c1-2-5-14(17)15-9-8-11-10-16-13-7-4-3-6-12(11)13/h2-4,6-7,10,16H,1,5,8-9H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5558 kcal/mol

Physical Properties
Molecular Weight: 244.362 g/mol	logS: -3.80894	SlogP: 3.20347	Reactive groups: 0

Topological Properties
Globularity: 0.0521195	Sterimol/B1: 3.25365	Sterimol/B2: 4.10728	Sterimol/B3: 4.5182
Sterimol/B4: 4.74162	Sterimol/L: 15.9518

Surface and Volume Properties
Accessible surface: 498.703	Positive charged surface: 295.274	Negative charged surface: 198.681	Volume: 249.5
Hydrophobic surface: 332.879	Hydrophilic surface: 165.824

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.