MMsINC Database Search


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MMsINC code: MMs02932432

Type: Neutral
Formula: C₁₉H₂₂N₂O₂S

SMILES:

s1cccc1\C=C(\NC(=O)c1ccc(cc1)C)/C(=O)NCCCC

InChI:

InChI=1/C19H22N2O2S/c1-3-4-11-20-19(23)17(13-16-6-5-12-24-16)21-18(22)15-9-7-14(2)8-10-15/h5-10,12-13H,3-4,11H2,1-2H3,(H,20,23)(H,21,22)/b17-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3834 kcal/mol

Physical Properties
Molecular Weight: 342.463 g/mol	logS: -5.36764	SlogP: 3.74372	Reactive groups: 0

Topological Properties
Globularity: 0.0296129	Sterimol/B1: 3.27517	Sterimol/B2: 3.32297	Sterimol/B3: 3.46869
Sterimol/B4: 8.41154	Sterimol/L: 19.0703

Surface and Volume Properties
Accessible surface: 632.816	Positive charged surface: 376.029	Negative charged surface: 256.787	Volume: 337.625
Hydrophobic surface: 542.24	Hydrophilic surface: 90.576

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.