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MMsINC code: MMs00496575

Type: Neutral
Formula: C₁₇H₂₀N₂O₂S

SMILES:

S1\C(=C\c2ccccc2OCC)\C(=O)N=C1N1CCCCC1

InChI:

InChI=1/C17H20N2O2S/c1-2-21-14-9-5-4-8-13(14)12-15-16(20)18-17(22-15)19-10-6-3-7-11-19/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.956 kcal/mol

Physical Properties
Molecular Weight: 316.425 g/mol	logS: -4.21118	SlogP: 3.5415	Reactive groups: 0

Topological Properties
Globularity: 0.0362023	Sterimol/B1: 1.969	Sterimol/B2: 3.20332	Sterimol/B3: 3.74374
Sterimol/B4: 8.33808	Sterimol/L: 16.9278

Surface and Volume Properties
Accessible surface: 576.451	Positive charged surface: 396.607	Negative charged surface: 179.844	Volume: 306.375
Hydrophobic surface: 450.874	Hydrophilic surface: 125.577

Pharmacophoric Properties
Hydrogen bond donors: 0	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.