MMsINC Database Search


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MMsINC code: MMs02326510

Type: Neutral
Formula: C₁₆H₁₄N₂S

SMILES:

S=C(Nc1ccccc1)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C16H14N2S/c1-11-15(13-9-5-6-10-14(13)17-11)16(19)18-12-7-3-2-4-8-12/h2-10,17H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.875 kcal/mol

Physical Properties
Molecular Weight: 266.368 g/mol	logS: -5.19312	SlogP: 4.26392	Reactive groups: 0

Topological Properties
Globularity: 0.0411112	Sterimol/B1: 2.32093	Sterimol/B2: 2.68676	Sterimol/B3: 3.58606
Sterimol/B4: 7.531	Sterimol/L: 15.168

Surface and Volume Properties
Accessible surface: 485.406	Positive charged surface: 245.938	Negative charged surface: 233.72	Volume: 259.875
Hydrophobic surface: 410.203	Hydrophilic surface: 75.203

Pharmacophoric Properties
Hydrogen bond donors: 2	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.