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MMsINC code: MMs01812347

Type: Neutral
Formula: C₂₀H₂₆N₂O₂S

SMILES:

S1\C(=C\c2ccc(OCCCCC)cc2)\C(=O)N=C1N1CCCCC1

InChI:

InChI=1/C20H26N2O2S/c1-2-3-7-14-24-17-10-8-16(9-11-17)15-18-19(23)21-20(25-18)22-12-5-4-6-13-22/h8-11,15H,2-7,12-14H2,1H3/b18-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3284 kcal/mol

Physical Properties
Molecular Weight: 358.506 g/mol	logS: -5.44339	SlogP: 4.7118	Reactive groups: 0

Topological Properties
Globularity: 0.0231774	Sterimol/B1: 2.5363	Sterimol/B2: 3.85999	Sterimol/B3: 4.72413
Sterimol/B4: 5.01892	Sterimol/L: 22.8658

Surface and Volume Properties
Accessible surface: 672.164	Positive charged surface: 473.643	Negative charged surface: 198.521	Volume: 358.375
Hydrophobic surface: 542.282	Hydrophilic surface: 129.882

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.