MMsINC Database Search


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MMsINC code: MMs00278584

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S

SMILES:

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

InChI:

InChI=1/C18H20N2O3S/c1-13-5-7-14(8-6-13)17(21)20-16(12-15-4-3-11-24-15)18(22)19-9-10-23-2/h3-8,11-12H,9-10H2,1-2H3,(H,19,22)(H,20,21)/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.495 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -4.46608	SlogP: 2.59002	Reactive groups: 0

Topological Properties
Globularity: 0.0592294	Sterimol/B1: 3.47258	Sterimol/B2: 4.15708	Sterimol/B3: 5.37311
Sterimol/B4: 6.98873	Sterimol/L: 16.7665

Surface and Volume Properties
Accessible surface: 619.371	Positive charged surface: 396.527	Negative charged surface: 222.845	Volume: 325.875
Hydrophobic surface: 554.743	Hydrophilic surface: 64.628

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.