MMsINC Database Search


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MMsINC code: MMs00188742

Type: Neutral
Formula: C₁₈H₁₅NO₂S

SMILES:

s1cccc1C(=O)Nc1cc(ccc1OC)-c1ccccc1

InChI:

InChI=1/C18H15NO2S/c1-21-16-10-9-14(13-6-3-2-4-7-13)12-15(16)19-18(20)17-8-5-11-22-17/h2-12H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7974 kcal/mol

Physical Properties
Molecular Weight: 309.389 g/mol	logS: -5.6383	SlogP: 4.676	Reactive groups: 0

Topological Properties
Globularity: 0.0139267	Sterimol/B1: 2.10478	Sterimol/B2: 2.49999	Sterimol/B3: 3.01456
Sterimol/B4: 9.94362	Sterimol/L: 16.409

Surface and Volume Properties
Accessible surface: 555.018	Positive charged surface: 285.738	Negative charged surface: 258.209	Volume: 295.125
Hydrophobic surface: 513.434	Hydrophilic surface: 41.584

Pharmacophoric Properties
Hydrogen bond donors: 1	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.