MMsINC Database Search


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MMsINC code: MMs03384145

Type: Neutral
Formula: C₁₈H₁₆N₂S

SMILES:

S1c2c(NC(=CC1c1ccccc1)C(C#N)C)cccc2

InChI:

InChI=1/C18H16N2S/c1-13(12-19)16-11-18(14-7-3-2-4-8-14)21-17-10-6-5-9-15(17)20-16/h2-11,13,18,20H,1H3/t13-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5876 kcal/mol

Physical Properties
Molecular Weight: 292.406 g/mol	logS: -5.15191	SlogP: 5.08458	Reactive groups: 0

Topological Properties
Globularity: 0.10383	Sterimol/B1: 2.51661	Sterimol/B2: 2.83424	Sterimol/B3: 4.46747
Sterimol/B4: 8.97161	Sterimol/L: 14.4258

Surface and Volume Properties
Accessible surface: 524.263	Positive charged surface: 281.255	Negative charged surface: 243.008	Volume: 290.25
Hydrophobic surface: 398.063	Hydrophilic surface: 126.2

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.