MMsINC Database Search


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MMsINC code: MMs01324680

Type: Neutral
Formula: C₂₂H₁₈O₄S

SMILES:

s1cccc1C(=O)CCC(OC(C(=O)c1ccccc1)c1ccccc1)=O

InChI:

InChI=1/C22H18O4S/c23-18(19-12-7-15-27-19)13-14-20(24)26-22(17-10-5-2-6-11-17)21(25)16-8-3-1-4-9-16/h1-12,15,22H,13-14H2/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1154 kcal/mol

Physical Properties
Molecular Weight: 378.448 g/mol	logS: -5.53562	SlogP: 4.9739	Reactive groups: 1

Topological Properties
Globularity: 0.0884841	Sterimol/B1: 2.5212	Sterimol/B2: 3.93003	Sterimol/B3: 4.297
Sterimol/B4: 8.30585	Sterimol/L: 19.1142

Surface and Volume Properties
Accessible surface: 653.726	Positive charged surface: 326.38	Negative charged surface: 327.346	Volume: 355.125
Hydrophobic surface: 564.616	Hydrophilic surface: 89.11

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.