MMsINC Database Search


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MMsINC code: MMs01322366

Type: Neutral
Formula: C₁₄H₁₆N₂S

SMILES:

S\1C=C(N(CC=C)/C/1=N\c1ccccc1C)C

InChI:

InChI=1/C14H16N2S/c1-4-9-16-12(3)10-17-14(16)15-13-8-6-5-7-11(13)2/h4-8,10H,1,9H2,2-3H3/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9653 kcal/mol

Physical Properties
Molecular Weight: 244.362 g/mol	logS: -3.1789	SlogP: 4.07862	Reactive groups: 0

Topological Properties
Globularity: 0.206991	Sterimol/B1: 2.08139	Sterimol/B2: 2.61098	Sterimol/B3: 4.68849
Sterimol/B4: 7.88105	Sterimol/L: 11.4546

Surface and Volume Properties
Accessible surface: 439.851	Positive charged surface: 235.82	Negative charged surface: 204.032	Volume: 248.25
Hydrophobic surface: 344.555	Hydrophilic surface: 95.296

Pharmacophoric Properties
Hydrogen bond donors: 0	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.