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MMsINC code: MMs01166217

Type: Neutral
Formula: C₁₈H₂₆N₂O₂S

SMILES:

S1CC(N(C(=O)C)C1c1ccccc1)C(=O)NCCCCCC

InChI:

InChI=1/C18H26N2O2S/c1-3-4-5-9-12-19-17(22)16-13-23-18(20(16)14(2)21)15-10-7-6-8-11-15/h6-8,10-11,16,18H,3-5,9,12-13H2,1-2H3,(H,19,22)/t16-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7828 kcal/mol

Physical Properties
Molecular Weight: 334.484 g/mol	logS: -4.70104	SlogP: 3.4411	Reactive groups: 0

Topological Properties
Globularity: 0.0714458	Sterimol/B1: 4.0861	Sterimol/B2: 4.69393	Sterimol/B3: 5.30505
Sterimol/B4: 5.51944	Sterimol/L: 17.5748

Surface and Volume Properties
Accessible surface: 625.505	Positive charged surface: 432.646	Negative charged surface: 192.859	Volume: 337
Hydrophobic surface: 510.028	Hydrophilic surface: 115.477

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