MMsINC Database Search


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MMsINC code: MMs00611804

Type: Neutral
Formula: C₁₈H₁₄N₂S

SMILES:

s1c(nc(-c2c3c([nH]c2)cccc3)c1C)-c1ccccc1

InChI:

InChI=1/C18H14N2S/c1-12-17(15-11-19-16-10-6-5-9-14(15)16)20-18(21-12)13-7-3-2-4-8-13/h2-11,19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4651 kcal/mol

Physical Properties
Molecular Weight: 290.39 g/mol	logS: -5.93864	SlogP: 5.26682	Reactive groups: 0

Topological Properties
Globularity: 0.0492241	Sterimol/B1: 2.16422	Sterimol/B2: 2.43464	Sterimol/B3: 3.83293
Sterimol/B4: 8.48164	Sterimol/L: 15.0074

Surface and Volume Properties
Accessible surface: 522.241	Positive charged surface: 269.844	Negative charged surface: 245.46	Volume: 282.375
Hydrophobic surface: 465.023	Hydrophilic surface: 57.218

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.