MMsINC Database Search


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MMsINC code: MMs00275932

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

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

InChI:

InChI=1/C19H22N2O3S/c1-14-6-8-15(9-7-14)18(22)21-17(13-16-5-3-12-25-16)19(23)20-10-4-11-24-2/h3,5-9,12-13H,4,10-11H2,1-2H3,(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)=106.113 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -4.66785	SlogP: 2.98012	Reactive groups: 0

Topological Properties
Globularity: 0.0323481	Sterimol/B1: 2.59784	Sterimol/B2: 4.04602	Sterimol/B3: 4.87913
Sterimol/B4: 8.67637	Sterimol/L: 17.6394

Surface and Volume Properties
Accessible surface: 652.439	Positive charged surface: 420.615	Negative charged surface: 231.824	Volume: 346.125
Hydrophobic surface: 580.089	Hydrophilic surface: 72.35

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.