MMsINC Database Search


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MMsINC code: MMs03316528

Type: Ionized
Formula: C₂₀H₁₈NO₄S-

SMILES:

s1c(nc(C)c1C(=O)[O-])-c1cc(OCC)c(OCc2ccccc2)cc1

InChI:

InChI=1/C20H19NO4S/c1-3-24-17-11-15(19-21-13(2)18(26-19)20(22)23)9-10-16(17)25-12-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8592 kcal/mol

Physical Properties
Molecular Weight: 368.433 g/mol	logS: -5.8322	SlogP: 3.72612	Reactive groups: 0

Topological Properties
Globularity: 0.0347442	Sterimol/B1: 2.49681	Sterimol/B2: 3.45524	Sterimol/B3: 3.85771
Sterimol/B4: 8.82661	Sterimol/L: 19.6298

Surface and Volume Properties
Accessible surface: 660.295	Positive charged surface: 376.855	Negative charged surface: 283.44	Volume: 343.875
Hydrophobic surface: 533.035	Hydrophilic surface: 127.26

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs03316527
PUBCHEM-ZINC05592416