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MMsINC code: MMs01032869

Type: Neutral
Formula: C₁₈H₂₄N₂O₂S

SMILES:

S1CCC(=O)N(c2c1cccc2)CC(=O)NC1CCCCCC1

InChI:

InChI=1/C18H24N2O2S/c21-17(19-14-7-3-1-2-4-8-14)13-20-15-9-5-6-10-16(15)23-12-11-18(20)22/h5-6,9-10,14H,1-4,7-8,11-13H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8724 kcal/mol

Physical Properties
Molecular Weight: 332.468 g/mol	logS: -4.69207	SlogP: 3.3544	Reactive groups: 0

Topological Properties
Globularity: 0.126567	Sterimol/B1: 2.45074	Sterimol/B2: 4.20397	Sterimol/B3: 4.33403
Sterimol/B4: 7.67762	Sterimol/L: 14.3985

Surface and Volume Properties
Accessible surface: 572.721	Positive charged surface: 393.684	Negative charged surface: 179.037	Volume: 321.375
Hydrophobic surface: 483.359	Hydrophilic surface: 89.362

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.