MMsINC Database Search


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MMsINC code: MMs02708550

Type: Neutral
Formula: C₁₆H₁₄N₂OS

SMILES:

S(Cc1[nH]c2c(n1)cccc2)CC(=O)c1ccccc1

InChI:

InChI=1/C16H14N2OS/c19-15(12-6-2-1-3-7-12)10-20-11-16-17-13-8-4-5-9-14(13)18-16/h1-9H,10-11H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5632 kcal/mol

Physical Properties
Molecular Weight: 282.367 g/mol	logS: -4.70109	SlogP: 3.9454	Reactive groups: 0

Topological Properties
Globularity: 0.0374637	Sterimol/B1: 3.52696	Sterimol/B2: 3.89106	Sterimol/B3: 3.9906
Sterimol/B4: 4.11055	Sterimol/L: 18.5926

Surface and Volume Properties
Accessible surface: 540.484	Positive charged surface: 297.037	Negative charged surface: 243.448	Volume: 270.75
Hydrophobic surface: 424.799	Hydrophilic surface: 115.685

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.