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MMsINC code: MMs01617289

Type: Ionized
Formula: C₁₆H₂₀NO₄S-

SMILES:

S(=O)(=O)(N1C2CC(CC(C2)C1)(C)C)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C16H21NO4S/c1-16(2)8-11-7-13(9-16)17(10-11)22(20,21)14-5-3-12(4-6-14)15(18)19/h3-6,11,13H,7-10H2,1-2H3,(H,18,19)/p-1/t11-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9125 kcal/mol

Physical Properties
Molecular Weight: 322.405 g/mol	logS: -3.73982	SlogP: 1.2493	Reactive groups: 0

Topological Properties
Globularity: 0.188305	Sterimol/B1: 2.23026	Sterimol/B2: 2.93926	Sterimol/B3: 4.89259
Sterimol/B4: 7.73037	Sterimol/L: 13.309

Surface and Volume Properties
Accessible surface: 507.53	Positive charged surface: 289.163	Negative charged surface: 218.368	Volume: 294.375
Hydrophobic surface: 334.372	Hydrophilic surface: 173.158

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs01617288
ENAMINE-ZINC05499835