MMsINC Database Search


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MMsINC code: MMs01224216

Type: Neutral
Formula: C₁₅H₁₂N₂O₂S

SMILES:

s1c2cc(ccc2nc1)C(=O)Nc1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2707 kcal/mol

Physical Properties
Molecular Weight: 284.339 g/mol	logS: -4.09036	SlogP: 3.5572	Reactive groups: 0

Topological Properties
Globularity: 0.0127759	Sterimol/B1: 2.51393	Sterimol/B2: 2.91116	Sterimol/B3: 3.2137
Sterimol/B4: 5.24942	Sterimol/L: 18.0718

Surface and Volume Properties
Accessible surface: 502.835	Positive charged surface: 299.348	Negative charged surface: 203.487	Volume: 259.75
Hydrophobic surface: 399.905	Hydrophilic surface: 102.93

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.