MMsINC Database Search


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MMsINC code: MMs00064228

Type: Neutral
Formula: C₁₅H₁₂N₂OS

SMILES:

SC1=Nc2c(cccc2)C(=O)N1c1ccccc1C

InChI:

InChI=1/C15H12N2OS/c1-10-6-2-5-9-13(10)17-14(18)11-7-3-4-8-12(11)16-15(17)19/h2-9H,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.819 kcal/mol

Physical Properties
Molecular Weight: 268.34 g/mol	logS: -5.11421	SlogP: 3.57272	Reactive groups: 0

Topological Properties
Globularity: 0.156143	Sterimol/B1: 2.21389	Sterimol/B2: 4.08012	Sterimol/B3: 5.23594
Sterimol/B4: 6.25306	Sterimol/L: 14.1703

Surface and Volume Properties
Accessible surface: 465.903	Positive charged surface: 243.081	Negative charged surface: 222.822	Volume: 250.375
Hydrophobic surface: 387.355	Hydrophilic surface: 78.548

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.