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MMsINC code: MMs01471561

Type: Ionized
Formula: C₁₉H₂₀NO₅S-

SMILES:

S(CC(=O)NCCc1cc(OC)c(OC)cc1)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C19H21NO5S/c1-24-15-8-7-13(11-16(15)25-2)9-10-20-18(21)12-26-17-6-4-3-5-14(17)19(22)23/h3-8,11H,9-10,12H2,1-2H3,(H,20,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8181 kcal/mol

Physical Properties
Molecular Weight: 374.437 g/mol	logS: -4.73883	SlogP: 1.51827	Reactive groups: 0

Topological Properties
Globularity: 0.0191263	Sterimol/B1: 2.80809	Sterimol/B2: 3.42804	Sterimol/B3: 3.49072
Sterimol/B4: 6.96184	Sterimol/L: 19.9206

Surface and Volume Properties
Accessible surface: 646.082	Positive charged surface: 417.004	Negative charged surface: 229.077	Volume: 351.125
Hydrophobic surface: 508.843	Hydrophilic surface: 137.239

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs01471560
ENAMINE-ZINC03491485