MMsINC Database Search


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MMsINC code: MMs00083655

Type: Neutral
Formula: C₁₈H₁₆N₂O₂S

SMILES:

s1cc(nc1C)-c1ccc(NC(=O)c2ccccc2OC)cc1

InChI:

InChI=1/C18H16N2O2S/c1-12-19-16(11-23-12)13-7-9-14(10-8-13)20-18(21)15-5-3-4-6-17(15)22-2/h3-11H,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.164 kcal/mol

Physical Properties
Molecular Weight: 324.404 g/mol	logS: -4.66235	SlogP: 4.37942	Reactive groups: 0

Topological Properties
Globularity: 0.0170632	Sterimol/B1: 2.52833	Sterimol/B2: 3.41611	Sterimol/B3: 3.45548
Sterimol/B4: 6.38398	Sterimol/L: 18.2463

Surface and Volume Properties
Accessible surface: 579.904	Positive charged surface: 340.598	Negative charged surface: 239.306	Volume: 306
Hydrophobic surface: 539.606	Hydrophilic surface: 40.298

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.