MMsINC Database Search


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MMsINC code: MMs00360658

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S

SMILES:

s1cccc1\C=C(/NC(=O)c1ccccc1)\C(=O)NCCCOC

InChI:

InChI=1/C18H20N2O3S/c1-23-11-6-10-19-18(22)16(13-15-9-5-12-24-15)20-17(21)14-7-3-2-4-8-14/h2-5,7-9,12-13H,6,10-11H2,1H3,(H,19,22)(H,20,21)/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.859 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -4.19393	SlogP: 2.6717	Reactive groups: 0

Topological Properties
Globularity: 0.0303643	Sterimol/B1: 2.30692	Sterimol/B2: 2.34205	Sterimol/B3: 4.28599
Sterimol/B4: 10.7527	Sterimol/L: 16.9407

Surface and Volume Properties
Accessible surface: 617.318	Positive charged surface: 389.614	Negative charged surface: 227.704	Volume: 329.75
Hydrophobic surface: 545.646	Hydrophilic surface: 71.672

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.