MMsINC Database Search


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MMsINC code: MMs01263572

Type: Ionized
Formula: C₁₆H₂₂NO₄S-

SMILES:

S(=O)(=O)(N(CC(=O)[O-])C1CCCCCC1)c1ccc(cc1)C

InChI:

InChI=1/C16H23NO4S/c1-13-8-10-15(11-9-13)22(20,21)17(12-16(18)19)14-6-4-2-3-5-7-14/h8-11,14H,2-7,12H2,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9446 kcal/mol

Physical Properties
Molecular Weight: 324.421 g/mol	logS: -4.01501	SlogP: 1.45842	Reactive groups: 0

Topological Properties
Globularity: 0.134383	Sterimol/B1: 2.75524	Sterimol/B2: 3.097	Sterimol/B3: 5.1636
Sterimol/B4: 8.18546	Sterimol/L: 13.8504

Surface and Volume Properties
Accessible surface: 523.528	Positive charged surface: 310.341	Negative charged surface: 213.187	Volume: 307.125
Hydrophobic surface: 392.858	Hydrophilic surface: 130.67

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01263571
ENAMINE-ZINC02633013