MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01670869

Type: Ionized
Formula: C₁₈H₂₀NO₄S-

SMILES:

S(=O)(=O)(Nc1ccccc1C(C)(C)C)c1cc(C(=O)[O-])c(cc1)C

InChI:

InChI=1/C18H21NO4S/c1-12-9-10-13(11-14(12)17(20)21)24(22,23)19-16-8-6-5-7-15(16)18(2,3)4/h5-11,19H,1-4H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7154 kcal/mol

Physical Properties
Molecular Weight: 346.427 g/mol	logS: -5.45662	SlogP: 2.45682	Reactive groups: 0

Topological Properties
Globularity: 0.094483	Sterimol/B1: 2.72521	Sterimol/B2: 4.38503	Sterimol/B3: 4.91054
Sterimol/B4: 5.75336	Sterimol/L: 15.4592

Surface and Volume Properties
Accessible surface: 558.871	Positive charged surface: 289.126	Negative charged surface: 269.745	Volume: 325.75
Hydrophobic surface: 383.799	Hydrophilic surface: 175.072

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01670868
ENAMINE-ZINC06549998