MMsINC Database Search


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MMsINC code: MMs00076874

Type: Neutral
Formula: C₁₈H₁₄N₂O₂S

SMILES:

s1cccc1C(=O)Nc1ccccc1C(=O)Nc1ccccc1

InChI:

InChI=1/C18H14N2O2S/c21-17(19-13-7-2-1-3-8-13)14-9-4-5-10-15(14)20-18(22)16-11-6-12-23-16/h1-12H,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.964 kcal/mol

Physical Properties
Molecular Weight: 322.388 g/mol	logS: -5.13153	SlogP: 4.2527	Reactive groups: 0

Topological Properties
Globularity: 0.0171124	Sterimol/B1: 2.5936	Sterimol/B2: 3.03573	Sterimol/B3: 3.62322
Sterimol/B4: 9.20564	Sterimol/L: 15.262

Surface and Volume Properties
Accessible surface: 557.71	Positive charged surface: 278.621	Negative charged surface: 279.088	Volume: 297.25
Hydrophobic surface: 497.463	Hydrophilic surface: 60.247

Pharmacophoric Properties
Hydrogen bond donors: 2	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.