MMsINC Database Search


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MMsINC code: MMs00607286

Type: Neutral
Formula: C₁₇H₁₄N₂S

SMILES:

S=C(Nc1ccccc1C)c1nc2c(cc1)cccc2

InChI:

InChI=1/C17H14N2S/c1-12-6-2-4-8-14(12)19-17(20)16-11-10-13-7-3-5-9-15(13)18-16/h2-11H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.365 kcal/mol

Physical Properties
Molecular Weight: 278.379 g/mol	logS: -5.49176	SlogP: 4.33082	Reactive groups: 0

Topological Properties
Globularity: 0.0359597	Sterimol/B1: 2.25389	Sterimol/B2: 2.25814	Sterimol/B3: 3.93563
Sterimol/B4: 6.90759	Sterimol/L: 16.1331

Surface and Volume Properties
Accessible surface: 511.36	Positive charged surface: 265.068	Negative charged surface: 241.262	Volume: 274.375
Hydrophobic surface: 432.523	Hydrophilic surface: 78.837

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.