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MMsINC code: MMs02232888

Type: Neutral
Formula: C₂₀H₃₃NOS

SMILES:

S(C(CC(=O)C(CCCCC)CN(C)C)c1ccccc1)CC

InChI:

InChI=1/C20H33NOS/c1-5-7-9-14-18(16-21(3)4)19(22)15-20(23-6-2)17-12-10-8-11-13-17/h8,10-13,18,20H,5-7,9,14-16H2,1-4H3/t18-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6121 kcal/mol

Physical Properties
Molecular Weight: 335.556 g/mol	logS: -4.93326	SlogP: 5.2936	Reactive groups: 1

Topological Properties
Globularity: 0.0857471	Sterimol/B1: 3.68045	Sterimol/B2: 3.92837	Sterimol/B3: 6.68321
Sterimol/B4: 6.84824	Sterimol/L: 17.7253

Surface and Volume Properties
Accessible surface: 661.654	Positive charged surface: 494.61	Negative charged surface: 167.044	Volume: 370.625
Hydrophobic surface: 579.783	Hydrophilic surface: 81.871

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02232889
NCID-ZINC01573423