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MMsINC code: MMs02560267

Type: Neutral
Formula: C₁₈H₁₉NO₄S

SMILES:

S(Cc1cc(ccc1)C(O)=O)CC(=O)Nc1ccccc1OCC

InChI:

InChI=1/C18H19NO4S/c1-2-23-16-9-4-3-8-15(16)19-17(20)12-24-11-13-6-5-7-14(10-13)18(21)22/h3-10H,2,11-12H2,1H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4573 kcal/mol

Physical Properties
Molecular Weight: 345.419 g/mol	logS: -4.69374	SlogP: 3.9218	Reactive groups: 0

Topological Properties
Globularity: 0.0348397	Sterimol/B1: 2.05551	Sterimol/B2: 3.45689	Sterimol/B3: 4.51416
Sterimol/B4: 8.33915	Sterimol/L: 19.2639

Surface and Volume Properties
Accessible surface: 644.011	Positive charged surface: 401.564	Negative charged surface: 242.447	Volume: 322.25
Hydrophobic surface: 446.569	Hydrophilic surface: 197.442

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02560268
OTAVA-ZINC01290556