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MMsINC code: MMs00882968

Type: Ionized
Formula: C₂₀H₃₂NO₃S+

SMILES:

S(=O)(=O)(C1CCCCC1[NH+]1CCOCC1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H31NO3S/c1-20(2,3)16-8-10-17(11-9-16)25(22,23)19-7-5-4-6-18(19)21-12-14-24-15-13-21/h8-11,18-19H,4-7,12-15H2,1-3H3/p+1/t18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5537 kcal/mol

Physical Properties
Molecular Weight: 366.546 g/mol	logS: -4.66605	SlogP: 1.9841	Reactive groups: 0

Topological Properties
Globularity: 0.0927068	Sterimol/B1: 3.03934	Sterimol/B2: 3.91906	Sterimol/B3: 4.33217
Sterimol/B4: 7.55738	Sterimol/L: 16.1236

Surface and Volume Properties
Accessible surface: 610.62	Positive charged surface: 453	Negative charged surface: 157.62	Volume: 368.5
Hydrophobic surface: 503.385	Hydrophilic surface: 107.235

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00882967
CHEMDIV-ZINC02503248