MMsINC Database Search


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MMsINC code: MMs00758973

Type: Neutral
Formula: C₁₈H₁₅NOS

SMILES:

s1cccc1C(=O)NC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H15NOS/c20-18(16-12-7-13-21-16)19-17(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-13,17H,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8011 kcal/mol

Physical Properties
Molecular Weight: 293.39 g/mol	logS: -4.87348	SlogP: 4.363	Reactive groups: 0

Topological Properties
Globularity: 0.189532	Sterimol/B1: 2.4355	Sterimol/B2: 3.30272	Sterimol/B3: 4.64225
Sterimol/B4: 8.9594	Sterimol/L: 13.7218

Surface and Volume Properties
Accessible surface: 540.437	Positive charged surface: 250.803	Negative charged surface: 289.633	Volume: 284.5
Hydrophobic surface: 508.045	Hydrophilic surface: 32.392

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.