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MMsINC code: MMs00709051

Type: Neutral
Formula: C₁₅H₂₂N₂OS

SMILES:

S=C(Nc1cc(C)c(cc1)C)N1CCCCC1CO

InChI:

InChI=1/C15H22N2OS/c1-11-6-7-13(9-12(11)2)16-15(19)17-8-4-3-5-14(17)10-18/h6-7,9,14,18H,3-5,8,10H2,1-2H3,(H,16,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=282.912 kcal/mol

Physical Properties
Molecular Weight: 278.42 g/mol	logS: -4.27523	SlogP: 2.84704	Reactive groups: 0

Topological Properties
Globularity: 0.0654866	Sterimol/B1: 3.48521	Sterimol/B2: 3.69215	Sterimol/B3: 3.91981
Sterimol/B4: 4.89953	Sterimol/L: 14.6437

Surface and Volume Properties
Accessible surface: 504.904	Positive charged surface: 357.304	Negative charged surface: 147.6	Volume: 274.75
Hydrophobic surface: 433.64	Hydrophilic surface: 71.264

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