MMsINC Database Search


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MMsINC code: MMs00177864

Type: Neutral
Formula: C₁₉H₁₆N₂O₃S

SMILES:

s1cccc1C(=O)Nc1ccccc1C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C19H16N2O3S/c1-24-14-10-8-13(9-11-14)20-18(22)15-5-2-3-6-16(15)21-19(23)17-7-4-12-25-17/h2-12H,1H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.355 kcal/mol

Physical Properties
Molecular Weight: 352.414 g/mol	logS: -5.18191	SlogP: 4.2613	Reactive groups: 0

Topological Properties
Globularity: 0.0298464	Sterimol/B1: 2.53363	Sterimol/B2: 3.77236	Sterimol/B3: 4.48114
Sterimol/B4: 9.11715	Sterimol/L: 15.4284

Surface and Volume Properties
Accessible surface: 603.828	Positive charged surface: 334.232	Negative charged surface: 269.596	Volume: 324
Hydrophobic surface: 536.097	Hydrophilic surface: 67.731

Pharmacophoric Properties
Hydrogen bond donors: 2	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.