MMsINC Database Search


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MMsINC code: MMs02050946

Type: Neutral
Formula: C₁₆H₁₂N₂S

SMILES:

S=C1NC(=Nc2c1cccc2)\C=C\c1ccccc1

InChI:

InChI=1/C16H12N2S/c19-16-13-8-4-5-9-14(13)17-15(18-16)11-10-12-6-2-1-3-7-12/h1-11H,(H,17,18,19)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.225 kcal/mol

Physical Properties
Molecular Weight: 264.352 g/mol	logS: -5.71845	SlogP: 3.7087	Reactive groups: 0

Topological Properties
Globularity: 1.02966e-07	Sterimol/B1: 2.33152	Sterimol/B2: 2.33448	Sterimol/B3: 4.11691
Sterimol/B4: 5.93419	Sterimol/L: 16.2486

Surface and Volume Properties
Accessible surface: 502.113	Positive charged surface: 235.016	Negative charged surface: 267.097	Volume: 262.375
Hydrophobic surface: 396.625	Hydrophilic surface: 105.488

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.