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MMsINC code: MMs01144153

Type: Neutral
Formula: C₁₇H₂₀N₂O₂S

SMILES:

S1CCN(C(=O)Nc2ccccc2CC)C1c1oc(cc1)C

InChI:

InChI=1/C17H20N2O2S/c1-3-13-6-4-5-7-14(13)18-17(20)19-10-11-22-16(19)15-9-8-12(2)21-15/h4-9,16H,3,10-11H2,1-2H3,(H,18,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4529 kcal/mol

Physical Properties
Molecular Weight: 316.425 g/mol	logS: -4.8522	SlogP: 4.52539	Reactive groups: 0

Topological Properties
Globularity: 0.223698	Sterimol/B1: 2.98711	Sterimol/B2: 4.42357	Sterimol/B3: 5.78177
Sterimol/B4: 6.42562	Sterimol/L: 12.9302

Surface and Volume Properties
Accessible surface: 573.09	Positive charged surface: 351.805	Negative charged surface: 221.284	Volume: 306.375
Hydrophobic surface: 488.004	Hydrophilic surface: 85.086

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.