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MMsINC code: MMs01148352

Type: Neutral
Formula: C₁₇H₂₄N₂O₂S

SMILES:

S1CC(=O)N(c2c1cccc2)CCC(=O)NCCCCCC

InChI:

InChI=1/C17H24N2O2S/c1-2-3-4-7-11-18-16(20)10-12-19-14-8-5-6-9-15(14)22-13-17(19)21/h5-6,8-9H,2-4,7,10-13H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8364 kcal/mol

Physical Properties
Molecular Weight: 320.457 g/mol	logS: -4.78035	SlogP: 3.2119	Reactive groups: 0

Topological Properties
Globularity: 0.030103	Sterimol/B1: 2.61742	Sterimol/B2: 4.46589	Sterimol/B3: 4.75352
Sterimol/B4: 5.28279	Sterimol/L: 20.0265

Surface and Volume Properties
Accessible surface: 614.264	Positive charged surface: 416.355	Negative charged surface: 197.909	Volume: 320.25
Hydrophobic surface: 468.727	Hydrophilic surface: 145.537

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.