MMsINC Database Search


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MMsINC code: MMs02600206

Type: Neutral
Formula: C₁₈H₁₉NO₄S

SMILES:

S(Cc1cc(ccc1)C(OC)=O)CC(=O)Nc1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2808 kcal/mol

Physical Properties
Molecular Weight: 345.419 g/mol	logS: -4.77886	SlogP: 3.6201	Reactive groups: 0

Topological Properties
Globularity: 0.0307346	Sterimol/B1: 3.31489	Sterimol/B2: 3.85247	Sterimol/B3: 4.14534
Sterimol/B4: 5.5554	Sterimol/L: 21.5863

Surface and Volume Properties
Accessible surface: 641.445	Positive charged surface: 433.522	Negative charged surface: 207.923	Volume: 326.875
Hydrophobic surface: 513.792	Hydrophilic surface: 127.653

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.