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MMsINC code: MMs00884869

Type: Neutral
Formula: C₁₈H₂₀N₂OS

SMILES:

S(Cc1[nH]c2c(n1)cccc2)CCCOc1cc(ccc1)C

InChI:

InChI=1/C18H20N2OS/c1-14-6-4-7-15(12-14)21-10-5-11-22-13-18-19-16-8-2-3-9-17(16)20-18/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4512 kcal/mol

Physical Properties
Molecular Weight: 312.437 g/mol	logS: -5.12225	SlogP: 4.84002	Reactive groups: 0

Topological Properties
Globularity: 0.0247968	Sterimol/B1: 2.42522	Sterimol/B2: 3.78087	Sterimol/B3: 4.12472
Sterimol/B4: 5.77383	Sterimol/L: 21.412

Surface and Volume Properties
Accessible surface: 627.098	Positive charged surface: 389.795	Negative charged surface: 237.303	Volume: 313.375
Hydrophobic surface: 536.168	Hydrophilic surface: 90.93

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.