MMsINC Database Search


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MMsINC code: MMs01001116

Type: Neutral
Formula: C₁₈H₁₄N₂S

SMILES:

s1cc(nc1Cc1c2c([nH]c1)cccc2)-c1ccccc1

InChI:

InChI=1/C18H14N2S/c1-2-6-13(7-3-1)17-12-21-18(20-17)10-14-11-19-16-9-5-4-8-15(14)16/h1-9,11-12,19H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0513 kcal/mol

Physical Properties
Molecular Weight: 290.39 g/mol	logS: -4.57434	SlogP: 4.88217	Reactive groups: 0

Topological Properties
Globularity: 0.0855716	Sterimol/B1: 2.78317	Sterimol/B2: 3.74184	Sterimol/B3: 4.92322
Sterimol/B4: 4.94116	Sterimol/L: 15.9123

Surface and Volume Properties
Accessible surface: 533.514	Positive charged surface: 280.729	Negative charged surface: 248.395	Volume: 282.875
Hydrophobic surface: 473.726	Hydrophilic surface: 59.788

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.