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MMsINC code: MMs00574937

Type: Neutral
Formula: C₁₈H₁₉NO₄S

SMILES:

S=C(NCCc1ccccc1)c1cc(OC)c(OCC(O)=O)cc1

InChI:

InChI=1/C18H19NO4S/c1-22-16-11-14(7-8-15(16)23-12-17(20)21)18(24)19-10-9-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3,(H,19,24)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7233 kcal/mol

Physical Properties
Molecular Weight: 345.419 g/mol	logS: -4.69194	SlogP: 2.66637	Reactive groups: 0

Topological Properties
Globularity: 0.0281415	Sterimol/B1: 2.21582	Sterimol/B2: 3.59469	Sterimol/B3: 3.79018
Sterimol/B4: 8.32174	Sterimol/L: 20.1195

Surface and Volume Properties
Accessible surface: 635.996	Positive charged surface: 386.715	Negative charged surface: 249.28	Volume: 325.875
Hydrophobic surface: 448.8	Hydrophilic surface: 187.196

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

MMs00574938
CHEMBLOCK-ZINC04727941