MMsINC Database Search


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MMsINC code: MMs01976854

Type: Ionized
Formula: C₁₈H₂₀NO₄S-

SMILES:

S(=O)(=O)(NC(CC(=O)[O-])c1ccccc1)c1c(cc(cc1C)C)C

InChI:

InChI=1/C18H21NO4S/c1-12-9-13(2)18(14(3)10-12)24(22,23)19-16(11-17(20)21)15-7-5-4-6-8-15/h4-10,16,19H,11H2,1-3H3,(H,20,21)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.7978 kcal/mol

Physical Properties
Molecular Weight: 346.427 g/mol	logS: -3.92383	SlogP: 1.86696	Reactive groups: 0

Topological Properties
Globularity: 0.16941	Sterimol/B1: 3.43415	Sterimol/B2: 4.41451	Sterimol/B3: 5.44563
Sterimol/B4: 5.83721	Sterimol/L: 15.1901

Surface and Volume Properties
Accessible surface: 553.712	Positive charged surface: 299.703	Negative charged surface: 254.009	Volume: 324.625
Hydrophobic surface: 434.533	Hydrophilic surface: 119.179

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

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:

MMs01976853
IFLAB-ZINC00181229