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MMsINC code: MMs02912744

Type: Neutral
Formula: C₁₇H₂₁NOS

SMILES:

s1cccc1CCCCC(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C17H21NOS/c1-14-8-10-15(11-9-14)13-18-17(19)7-3-2-5-16-6-4-12-20-16/h4,6,8-12H,2-3,5,7,13H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6687 kcal/mol

Physical Properties
Molecular Weight: 287.427 g/mol	logS: -3.92643	SlogP: 4.35209	Reactive groups: 0

Topological Properties
Globularity: 0.0413623	Sterimol/B1: 2.20777	Sterimol/B2: 3.78079	Sterimol/B3: 3.78446
Sterimol/B4: 5.62271	Sterimol/L: 19.9862

Surface and Volume Properties
Accessible surface: 596.355	Positive charged surface: 361.574	Negative charged surface: 234.78	Volume: 298.375
Hydrophobic surface: 542.981	Hydrophilic surface: 53.374

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