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MMsINC code: MMs00466714

Type: Neutral
Formula: C₁₉H₁₈N₂O₂S

SMILES:

S1CC(N2C1c1c(cccc1)C2=O)C(=O)NCCc1ccccc1

InChI:

InChI=1/C19H18N2O2S/c22-17(20-11-10-13-6-2-1-3-7-13)16-12-24-19-15-9-5-4-8-14(15)18(23)21(16)19/h1-9,16,19H,10-12H2,(H,20,22)/t16-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.982 kcal/mol

Physical Properties
Molecular Weight: 338.431 g/mol	logS: -4.57081	SlogP: 2.71077	Reactive groups: 0

Topological Properties
Globularity: 0.0438687	Sterimol/B1: 3.36246	Sterimol/B2: 3.59429	Sterimol/B3: 3.84497
Sterimol/B4: 5.86406	Sterimol/L: 18.9366

Surface and Volume Properties
Accessible surface: 595.663	Positive charged surface: 349.122	Negative charged surface: 246.541	Volume: 319.5
Hydrophobic surface: 488.345	Hydrophilic surface: 107.318

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.