MMsINC Database Search


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MMsINC code: MMs01976670

Type: Neutral
Formula: C₁₈H₁₄N₂S

SMILES:

s1cc(nc1-c1c2c([nH]c1)cccc2)-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.878 kcal/mol

Physical Properties
Molecular Weight: 290.39 g/mol	logS: -6.09917	SlogP: 5.26682	Reactive groups: 0

Topological Properties
Globularity: 0.00221902	Sterimol/B1: 2.17543	Sterimol/B2: 2.5118	Sterimol/B3: 3.74944
Sterimol/B4: 5.1432	Sterimol/L: 17.7493

Surface and Volume Properties
Accessible surface: 531.387	Positive charged surface: 263.46	Negative charged surface: 261.767	Volume: 284.625
Hydrophobic surface: 470.017	Hydrophilic surface: 61.37

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.