MMsINC Database Search


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MMsINC code: MMs02386741

Type: Neutral
Formula: C₁₄H₁₄N₂S

SMILES:

S(C(c1ccccc1)c1ccccc1)C(N)=N

InChI:

InChI=1/C14H14N2S/c15-14(16)17-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H3,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9774 kcal/mol

Physical Properties
Molecular Weight: 242.346 g/mol	logS: -4.6535	SlogP: 3.49817	Reactive groups: 0

Topological Properties
Globularity: 0.279645	Sterimol/B1: 2.25254	Sterimol/B2: 3.98793	Sterimol/B3: 5.26313
Sterimol/B4: 6.39749	Sterimol/L: 11.9274

Surface and Volume Properties
Accessible surface: 455.24	Positive charged surface: 252.459	Negative charged surface: 202.782	Volume: 239.5
Hydrophobic surface: 325.682	Hydrophilic surface: 129.558

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.