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MMsINC code: MMs03444520

Type: Neutral
Formula: C₁₆H₂₅NOS

SMILES:

S=C(OC(CC)C)N(CCC(C)c1ccccc1)C

InChI:

InChI=1/C16H25NOS/c1-5-14(3)18-16(19)17(4)12-11-13(2)15-9-7-6-8-10-15/h6-10,13-14H,5,11-12H2,1-4H3/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.881 kcal/mol

Physical Properties
Molecular Weight: 279.448 g/mol	logS: -4.60839	SlogP: 4.212	Reactive groups: 0

Topological Properties
Globularity: 0.0848704	Sterimol/B1: 3.47979	Sterimol/B2: 3.89552	Sterimol/B3: 4.52689
Sterimol/B4: 5.22031	Sterimol/L: 16.1775

Surface and Volume Properties
Accessible surface: 560.196	Positive charged surface: 372.877	Negative charged surface: 187.318	Volume: 302.375
Hydrophobic surface: 456.698	Hydrophilic surface: 103.498

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.