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MMsINC code: MMs00853374

Type: Neutral
Formula: C₁₆H₁₄N₂O₂S

SMILES:

s1c-2c(cc1C(=O)N1CCCC1)C(=O)Nc1c-2cccc1

InChI:

InChI=1/C16H14N2O2S/c19-15-11-9-13(16(20)18-7-3-4-8-18)21-14(11)10-5-1-2-6-12(10)17-15/h1-2,5-6,9H,3-4,7-8H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7818 kcal/mol

Physical Properties
Molecular Weight: 298.366 g/mol	logS: -4.50374	SlogP: 3.2168	Reactive groups: 0

Topological Properties
Globularity: 0.0156259	Sterimol/B1: 2.55831	Sterimol/B2: 2.56322	Sterimol/B3: 3.1439
Sterimol/B4: 7.7742	Sterimol/L: 15.3195

Surface and Volume Properties
Accessible surface: 499.13	Positive charged surface: 295.587	Negative charged surface: 203.543	Volume: 268.875
Hydrophobic surface: 392.757	Hydrophilic surface: 106.373

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.