MMsINC Database Search


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MMsINC code: MMs00067147

Type: Neutral
Formula: C₁₆H₁₄N₂OS

SMILES:

S(CC)C1=Nc2c(cccc2)C(=O)N1c1ccccc1

InChI:

InChI=1/C16H14N2OS/c1-2-20-16-17-14-11-7-6-10-13(14)15(19)18(16)12-8-4-3-5-9-12/h3-11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6852 kcal/mol

Physical Properties
Molecular Weight: 282.367 g/mol	logS: -5.28437	SlogP: 4.0876	Reactive groups: 0

Topological Properties
Globularity: 0.0909907	Sterimol/B1: 2.39739	Sterimol/B2: 3.62088	Sterimol/B3: 3.62389
Sterimol/B4: 9.2474	Sterimol/L: 14.031

Surface and Volume Properties
Accessible surface: 516.877	Positive charged surface: 305.083	Negative charged surface: 211.794	Volume: 270
Hydrophobic surface: 435.128	Hydrophilic surface: 81.749

Pharmacophoric Properties
Hydrogen bond donors: 0	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.