MMsINC Database Search


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MMsINC code: MMs00768182

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S1\C(=C/c2ccc(OCC)cc2)\C(=O)N=C1N1CC(OC(C1)C)C

InChI:

InChI=1/C18H22N2O3S/c1-4-22-15-7-5-14(6-8-15)9-16-17(21)19-18(24-16)20-10-12(2)23-13(3)11-20/h5-9,12-13H,4,10-11H2,1-3H3/b16-9-/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.842 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -4.40293	SlogP: 3.1648	Reactive groups: 0

Topological Properties
Globularity: 0.0410964	Sterimol/B1: 2.92565	Sterimol/B2: 3.5397	Sterimol/B3: 3.55944
Sterimol/B4: 8.58375	Sterimol/L: 17.1878

Surface and Volume Properties
Accessible surface: 617.319	Positive charged surface: 407.395	Negative charged surface: 209.923	Volume: 330.125
Hydrophobic surface: 439.586	Hydrophilic surface: 177.733

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.