MMsINC Database Search


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MMsINC code: MMs00093748

Type: Neutral
Formula: C₁₅H₁₂N₂O₂S

SMILES:

s1cccc1C(=O)Nc1cc(OC)cc2c1nccc2

InChI:

InChI=1/C15H12N2O2S/c1-19-11-8-10-4-2-6-16-14(10)12(9-11)17-15(18)13-5-3-7-20-13/h2-9H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7862 kcal/mol

Physical Properties
Molecular Weight: 284.339 g/mol	logS: -3.80046	SlogP: 3.5572	Reactive groups: 0

Topological Properties
Globularity: 0.0122036	Sterimol/B1: 2.55996	Sterimol/B2: 2.64321	Sterimol/B3: 2.67611
Sterimol/B4: 8.97693	Sterimol/L: 14.1757

Surface and Volume Properties
Accessible surface: 505.814	Positive charged surface: 294.554	Negative charged surface: 205.724	Volume: 258.875
Hydrophobic surface: 443.207	Hydrophilic surface: 62.607

Pharmacophoric Properties
Hydrogen bond donors: 1	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.