MMsINC Database Search


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MMsINC code: MMs02557621

Type: Ionized
Formula: C₁₉H₂₂NO₄S-

SMILES:

S(=O)(=O)(NC(CC(=O)[O-])c1ccccc1)c1cc(ccc1CC)CC

InChI:

InChI=1/C19H23NO4S/c1-3-14-10-11-15(4-2)18(12-14)25(23,24)20-17(13-19(21)22)16-8-6-5-7-9-16/h5-12,17,20H,3-4,13H2,1-2H3,(H,21,22)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.80649 kcal/mol

Physical Properties
Molecular Weight: 360.454 g/mol	logS: -4.7938	SlogP: 2.06644	Reactive groups: 0

Topological Properties
Globularity: 0.215797	Sterimol/B1: 3.03841	Sterimol/B2: 4.71488	Sterimol/B3: 6.65462
Sterimol/B4: 7.14634	Sterimol/L: 13.9761

Surface and Volume Properties
Accessible surface: 555.663	Positive charged surface: 314.51	Negative charged surface: 241.153	Volume: 342.75
Hydrophobic surface: 404.502	Hydrophilic surface: 151.161

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

search links for this molecule:

Parent related molecule:

MMs02557620
OTAVA-ZINC00950304