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MMsINC code: MMs01047301

Type: Neutral
Formula: C₁₇H₂₄N₂O₂S

SMILES:

S1CCN(c2c1cccc2)C(=O)CCC(=O)NCCC(C)C

InChI:

InChI=1/C17H24N2O2S/c1-13(2)9-10-18-16(20)7-8-17(21)19-11-12-22-15-6-4-3-5-14(15)19/h3-6,13H,7-12H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5597 kcal/mol

Physical Properties
Molecular Weight: 320.457 g/mol	logS: -4.14705	SlogP: 3.0678	Reactive groups: 0

Topological Properties
Globularity: 0.0213654	Sterimol/B1: 2.55539	Sterimol/B2: 3.89371	Sterimol/B3: 4.07205
Sterimol/B4: 6.03968	Sterimol/L: 19.4609

Surface and Volume Properties
Accessible surface: 601.62	Positive charged surface: 411.21	Negative charged surface: 190.411	Volume: 316.875
Hydrophobic surface: 451.349	Hydrophilic surface: 150.271

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.