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MMsINC code: MMs01471560

Type: Neutral
Formula: C₁₉H₂₁NO₅S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.082 kcal/mol

Physical Properties
Molecular Weight: 375.445 g/mol	logS: -4.47838	SlogP: 2.85297	Reactive groups: 0

Topological Properties
Globularity: 0.0602407	Sterimol/B1: 2.32597	Sterimol/B2: 4.05628	Sterimol/B3: 4.64841
Sterimol/B4: 6.79041	Sterimol/L: 20.6855

Surface and Volume Properties
Accessible surface: 671.41	Positive charged surface: 459.691	Negative charged surface: 211.72	Volume: 348.25
Hydrophobic surface: 491.317	Hydrophilic surface: 180.093

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01471561
ENAMINE-ZINC03491485